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26.  Crystal structure of 3-[({2-[bis­(2-hy­droxy­benz­yl)amino]­eth­yl}(2-hy­droxy­benz­yl)amino)­meth­yl]-2-hydroxy-5-methyl­benzaldehyde 
The mol­ecular structure of a non-symmetric structure based on a tetra­substituted ethyl­enedi­amine backbone consists of three hy­droxy­benzyl groups and one 2-hy­droxy-5-methyl­benzaldehyde group bonded to the N atoms of the di­amine unit. The ethyl­enedi­amine skeleton shows a regular extended conformation, while the phenol arms are randomly oriented but governed by hydrogen bonds.
The non-symmetric title mol­ecule, C32H34N2O5, is based on a tetra­substituted ethyl­enedi­amine backbone. The mol­ecular structure consists of three hy­droxy­benzyl groups and one 2-hy­droxy-5-methyl­benzaldehyde group bonded to the N atoms of the di­amine unit. The ethyl­enedi­amine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hy­droxy-5-methyl­benzaldehyde group, an intra­molecular S(6) O—H⋯O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intra­molecular S(6) O—H⋯N hydrogen bond. The third phenol group is involved in a bifurcated intra­molecular hydrogen bond with graph-set notation S(6) for O—H⋯N and O—H⋯O intra­molecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intra­molecular hydrogen bond and also acts as donor in an inter­molecular hydrogen bond, which connects inversion-related mol­ecules into dimers with R 4 4(8) ring motifs.
doi:10.1107/S1600536814024465
PMCID: PMC4257411  PMID: 25552993
crystal structure; non-symmetrical compound; tetra­substituted ethyl­enedi­amine; phenol-arm substituents
27.  Crystal structure of a second polymorph of tetra­kis­(pyridin-2-yl)methane 
A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumoto et al. (2003 ▶). Tetra­hedron Lett. 44, 2861–2864] in the monoclinic space group C2/c and refined to R = 0.050. Now the crystal structure of a tetra­gonal polymorph (space group P-421 c) has been solved and refined to R = 0.036. In the crystal, there are no strong inter­molecular inter­actions. Reflecting the high symmetry of the mol­ecular structure, the asymmetric unit is a quarter of the mol­ecule, and the mol­ecule exhibits S4 symmetry along the c axis in the crystal.
doi:10.1107/S1600536814025057
PMCID: PMC4257413  PMID: 25553043
crystal structure; pyridine; bridging ligands; S4 symmetry; polymorph
28.  Crystal structure of 2,2,3,3-tetra­methyl-1,1,1,4,4,4-hexa­phenyl­tetra­germane 
The mol­ecule of the title compound, C40H42Ge4, lies with its central Ge—Ge bond on an inversion centre giving rise to a zigzag backbone of four tetra­hedrally coordinated Ge atoms. The symmetrically independent Ge—Ge bonds are slightly shorter than in other organo­tetra­germanes whereas the Ge—CPh (Ph = phen­yl) and Ge—CMe (Me = meth­yl) distances have their usual values. In the crystal, (010) layers of Ph6Me4Ge4 mol­ecules with a parallel orientation of the Ge4 backbone exist, held together by van der Waals forces only. Main bond lengths in organo-substituted oligogermanes are compared.
doi:10.1107/S160053681402501X
PMCID: PMC4257417  PMID: 25553041
crystal structure; organo­tetra­germane; zigzag backbone; layered structure
29.  About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra­gonal polymorphs 
Two new polymorphs of the ion pair LiI(C4H8O)3 (trigonal, space group P ; tetra­gonal, space group I41 cd) show different three-dimensional arrangements in the crystal structure and co-exist at the same temperature.
Two new trigonal and tetra­gonal polymorphs of the title compound, iodido­tris­(tetra­hydro­furan-κO)lithium, are presented, which both include the isolated ion pair Li(THF)3 +·I−. One Li—I ion contact and three tetra­hydro­furan (THF) mol­ecules complete the tetra­hedral coordination of the lithium cation. The three-dimensional arrangement in the two polymorphs differs notably. In the trigonal structure, the ion pair is located on a threefold rotation axis of space group P-3 and only one THF mol­ecule is present in the asymmetric unit. In the crystal, strands of ion pairs parallel to [001] are observed with an eclipsed conformation of the THF mol­ecules relative to the Li⋯I axis of two adjacent ion pairs. In contrast, the tetra­gonal polymorph shows a much larger unit cell in which all atoms are located on general positions of the space group I41 cd. The resulting three-dimensional arrangement shows helical chains of ion pairs parallel to [001]. Apart from van der Waals contacts, no remarkable inter­molecular forces are present between the isolated ion pairs in both structures.
doi:10.1107/S160053681402529X
PMCID: PMC4257418  PMID: 25552991
crystal structure; polymorphism; THF solvate; lithium complexes
30.  Crystal structure of piperidinium 4-nitro­phenolate 
In the title salt, the piperidine ring of the cation adopts a chair conformation. In the crystal, N—H⋯O hydrogen bonds link adjacent anions and cations into infinite chains along [100]. The chains are linked by C—H⋯π inter­actions, forming sheets lying parallel to (001).
In the title mol­ecular salt, C5H12N+·C6H4NO3 −, the piperidine ring adopts a chair conformation and the cation is protonated at the N atom. In the anion, the nitro group is twisted at an angle of 10.30 (11)° with respect to the attached benzene ring. In the crystal, N—H⋯O hydrogen bonds link adjacent anions and cations into infinite chains propagating along [100]. The chains are linked by C—H⋯π inter­actions, forming sheets lying parallel to (001).
doi:10.1107/S1600536814025306
PMCID: PMC4257431  PMID: 25552992
crystal structure; mol­ecular salt; piperidinium; 4-nitro­phenol; hydrogen bonding; C—H⋯π inter­actions
31.  Crystal structure of 1-methyl-4-methyl­sulfanyl-1H-pyrazolo­[3,4-d]pyrimidine 
In the title compound, C7H8N4S, the non-H atoms of the pyrazolo­[3,4-d]pyrimidine ring system and the methyl­sulfanyl group lie on a crystallographic mirror plane. In the crystal, mol­ecules are linked via a number of π–π inter­actions [centroid–centroid distances vary from 3.452 (7) to 3.6062 (8) Å], forming a three-dimensional structure.
doi:10.1107/S1600536814025239
PMCID: PMC4257437  PMID: 25553046
crystal structure; 1H-pyrazolo­[3,4-d]pyrimidine; pharmacol­ogical and biochemical properties; π–π inter­actions
32.  Crystal structure of tetra­aqua­(5,5′-dimethyl-2,2′-bipyridyl-κ2 N,N′)iron(II) sulfate 
In the crystal structure of the title compound, [Fe(dmbpy)(H2O)4][SO4], the charged components form an extensive hydrogen-bonding network. Eight O—H⋯O hydrogen bonds [d(O⋯H) < 2.00 Å], form a two-dimensional network parallel to the ab plane.
In the title compound, [Fe(C12H12N2)(H2O)4]SO4, the central FeII ion is coordinated by two N atoms from the 5,5′-dimethyl-2,2′-bi­pyridine ligand and four water O atoms in a distorted octa­hedral geometry. The Fe—O coordination bond lengths vary from 2.080 (3) to 2.110 (3) Å, while the two Fe—N coordination bonds have practically identical lengths [2.175 (3) and 2.177 (3) Å]. The chelating N—Fe—N angle of 75.6 (1)° shows the largest deviation from an ideal octa­hedral geometry; the other coordination angles deviate from ideal values by 0.1 (1) to 9.1 (1)°. O—H⋯O hydrogen bonding between the four aqua ligands of the cationic complex and four O-atom acceptors of the anion leads to the formation of layers parallel to the ab plane. Neighbouring layers further inter­act by means of C—H⋯O and π–π inter­actions involving the laterally positioned bi­pyridine rings. The perpen­dicular distance between π–π inter­acting rings is 3.365 (2) Å, with a centroid–centroid distance of 3.702 (3) Å.
doi:10.1107/S1600536814024982
PMCID: PMC4257445  PMID: 25552988
crystal structure; 5,5′-dimethyl-2,2′-dipyrid­yl; tetra­aqua­iron(II) complex; sulfate; bi­pyridine ligand; hydrogen bonding; π–π inter­actions
33.  Crystal structure of 4,6-bis­[(E)-4-bromo­styr­yl]-2-(butyl­sulfan­yl)pyrimidine 
In the title compound, C24H22Br2N2S, the dihedral angles between the central pyrimidine ring and the pendant bromo­benzene rings are 11.02 (11) and 13.20 (12)°. The butyl side chain adopts a gauche conformation [C—C—C—C = −67.4 (4)°]. In the crystal, weak aromatic π–π stacking is observed between the pyrimidine ring and one of the benzene rings [centroid–centroid separation = 3.6718 (17) Å].
doi:10.1107/S1600536814024714
PMCID: PMC4257452  PMID: 25553047
crystal structure; weak inter­action; pyrimidine
34.  Crystal structure of (1S,2R,6R,7R,8S,12S)-4,10,17-triphenyl-15-thia-4,10-diaza­penta­cyclo[5.5.5.01,16.02,6.08,12]hepta­deca-13,16-diene-3,5,9,11-tetrone p-xylene hemisolvate 
A novel meso bi­cyclo­[2.2.2]octene-based compound was obtained from an attempted Diels–Alder reaction. It crystallizes from p-xylene as a hemisolvate.
The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield) of an attempted Diels–Alder reaction of 2-(α-styr­yl)thio­phene with N-phenyl­male­imide (2 equivalents) in toluene. Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene mol­ecule is located about an inversion center. In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bi­cyclo­[2.2.2]octene core, forming chains along [001].
doi:10.1107/S1600536814025094
PMCID: PMC4257460  PMID: 25552990
crystal structure; cyclo­addition; autoxidation; double addition; thio­phene
35.  Crystal structure of ethyl 2-(2-fluoro­benzyl­idene)-5-(4-fluoro­phen­yl)-7-methyl-3-oxo-2,3-di­hydro-5H-1,3-thia­zolo[3,2-a]pyrimidine-6-carb­oxy­late 
In the title mol­ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thia­zole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp 3-hydridized C atom forming the flap. In the crystal, pairs of weak C—H⋯O hydrogen bonds link mol­ecules related by twofold rotation axes, forming R 2 2(10) rings, which are in turn linked by weak C—H⋯N inter­actions to form chains of rings along [010]. In addition, weak C—H⋯π(arene) inter­actions link the chains into layers parallel to (001) and π–π inter­actions with a centroid–centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.
doi:10.1107/S1600536814025008
PMCID: PMC4257371  PMID: 25553039
crystal structure; fused pyrimidine derivative; fluoro-substituted compound; hydrogen bonding; C—H⋯π inter­actions; π–π inter­actions
36.  Crystal structure of tricarbon­yl(N-di­phenyl­phosphanyl-N,N′-diisopropyl-P-phenyl­phospho­nous di­amide-κ2 P,P′)cobalt(I) tetra­carbonyl­cobaltate(−I) toluene 0.25-solvate 
The title compound {Co(CO)3[Ph2PN(i-Pr)P(Ph)N(H)i-Pr]}[Co(CO)4] is an ionic species consisting of a Co(CO)3[Ph2PN(i-Pr)P(Ph)N(H)i-Pr] cation and a [Co(CO)4] anion.
The asymmetric unit of the title compound, [Co(C24H30N2P2)(CO)3][Co(CO)4]·0.25C7H8, consists of two crystallographically independent cations with similar conformations, two anions, and one-half of a toluene mol­ecule disordered about an inversion centre. In the cations, a Co/P/N/P four-membered slightly bent metallacycle is the key structural element. The pendant NH group is not coordinated to the CoI atom, which displays a distorted trigonal–bipyramidal coordination geometry. Weak inter­ionic hydrogen bonds are observed between the NH groups and a carbonyl group of the tetrahedral [Co(CO)4]− anions.
doi:10.1107/S1600536814024908
PMCID: PMC4257381  PMID: 25552985
crystal structure; cobalt; phosphine ligand; metallacycle
37.  Crystal structure of bis­(2,2′:6′,2′′-terpyridine-κ3 N,N′,N′′)nickel(II) dicyanidoaurate(I) 
In an ionic compound composed of bis­(2,2′:6′,2′′-terpyridine)­nickel(II) dications and dicyanidoaurate(I) dianions in a 1:2 ratio, the two tridentate terpyridine ligands define the coordination of the Ni2+ cation, resulting in a nearly octa­hedral coordination sphere, although there is not any imposed crystallographic symmetry about the Ni2+ site.
The title compound, [Ni(C15H11N3)2][Au(CN)2]2, is an ionic compound composed of bis­(2,2′:6′,2′′-terpyridine)­nickel(II) dications and dicyanidoaurate(I) anions in a 1:2 ratio. The two tridentate terpyridine ligands define the coordination of the Ni2+ cation, resulting in a nearly octa­hedral coordination sphere, although there is not any imposed crystallographic symmetry about the Ni2+ site. The two nearly linear dicyanidoaurate(I) anions [C—Au—C = 179.0 (2) and 178.2 (2)°] contain a short aurophilic inter­action of 3.1017 (3) Å. The structure does not demonstrate any π–π stacking. Non-classical C—H⋯N inter­actions between the cations and anions build up a three-dimensional network.
doi:10.1107/S1600536814024672
PMCID: PMC4257396  PMID: 25552981
crystal structure; terpyridine; aurophilic inter­action; dicyanidoaurate
38.  Two-dimensional hydrogen-bonded polymers in the crystal structures of the ammonium salts of phen­oxy­acetic acid, (4-fluoro­phen­oxy)acetic acid and (4-chloro-2-methyl­phen­oxy)acetic acid 
The crystal of the isomorphous anhydrous ammonium salts of phen­oxy­acetic acid and (4-fluoro­phen­oxy)acetic acid and that of the hemihydrate ammonium salt of 4-chloro-2-methyl­phen­oxy)acetic acid show two-dimensional layered structures based on conjoined cyclic hydrogen-bonded motifs.
The structures of the ammonium salts of phen­oxy­acetic acid, NH4 +·C8H6O3 −, (I), (4-fluoro­phen­oxy)acetic acid, NH4 +·C8H5FO3 −, (II), and the herbicidally active (4-chloro-2-methyl­phen­oxy)acetic acid (MCPA), NH4 +·C9H8ClO3 −·0.5H2O, (III) have been determined. All have two-dimensional layered structures based on inter-species ammonium N—H⋯O hydrogen-bonding associations, which give core substructures consisting primarily of conjoined cyclic motifs. The crystals of (I) and (II) are isomorphous with the core comprising R 1 2(5), R 1 2(4) and centrosymmetric R 4 2(8) ring motifs, giving two-dimensional layers lying parallel to (100). In (III), the water mol­ecule of solvation lies on a crystallographic twofold rotation axis and bridges two carboxyl O atoms in an R 4 4(12) hydrogen-bonded motif, creating two R 4 3(10) rings, which together with a conjoined centrosymmetric R 4 2(8) ring incorporating both ammonium cations, generate two-dimensional layers lying parallel to (100). No π–π ring associations are present in any of the structures.
doi:10.1107/S160053681402488X
PMCID: PMC4257399  PMID: 25552984
crystal structure; phen­oxy­acetic acid salts; MCPA; herbicides; ammonium carboxyl­ates; hydrogen bonding
39.  Crystal structures of bis­[2-(di­phenyl­phosphino­thio­yl)phen­yl] ether and bis­{2-[diphen­yl(selanyl­idene)phosphan­yl]phen­yl} ether 
The title compounds exhibit remarkably similar structures although they are not isomorphous. In the crystal of the sulfur analogue, mol­ecules are linked via C—H⋯S hydrogen bonds, forming chains along [001], while in the crystal of the selenium analogue, there are no C—H⋯Se hydrogen bonds present.
The title compounds, C36H28OP2S2, (1), and C36H28OP2Se2, (2), exhibit remarkably similar structures although they are not isomorphous. The whole mol­ecule of compound (2) is generated by twofold symmetry, with the ether O atom located on the twofold axis. Both compounds have intra­molecular π–π inter­actions between terminal phenyl rings with centroid–centroid distances of 3.6214 (16) and 3.8027 (14) Å in (1) and (2), respectively. In the crystal of (1), short C—H⋯S hydrogen bonds link the mol­ecules, forming chains along [001], while in (2) there are no analogous C—H⋯Se inter­actions present.
doi:10.1107/S1600536814023988
PMCID: PMC4257402  PMID: 25552986
crystal structure; phosphine sulfide; phosphine selenide; functionalization of diphosphines; π–π inter­actions
40.  Crystal structure of poly[[(2,2′-bi­pyridine)manganese(II)]-di-μ-thio­cyanato] 
In the crystal structure of the polymeric title compound, [Mn(NCS)2(C10H8N2)]n, the MnII cations are coordinated by one chelating 2,2′-bi­pyridine ligand and four thio­cyanate anions (two N- and two S-coordinating), forming a distorted [MnN4S2] octa­hedron. The asymmetric unit consists of one manganese cation located on a twofold rotation axis and half of a 2,2′-bi­pyridine ligand, the other half being generated by the same twofold rotation axis, as well as one thio­cyanate anion in a general position. The MnII cations are linked by two pairs of μ1,3-bridging thio­cyanate ligands into chains along the c axis; because the N atoms of the 2,2′-bi­pyridine ligands, as well as the N and the S atoms of the thio­cyanate anions, are each cis-coordinating, these chains show a zigzag arrangement.
doi:10.1107/S1600536814024490
PMCID: PMC4257407  PMID: 25553010
crystal structure; coordination polymer; Mn in octa­hedral coordination; bi­pyridine ligand
41.  Crystal structure of fenpropathrin 
In the title compound [systematic name: cyano­(3-phen­oxy­phen­yl)methyl 2,2,3,3-tetra­methyl­cyclo­propane­carboxyl­ate], C22H23NO3, which is the pyrethroid insecticide fenpropathrin, the dihedral angle between the cyclo­propane ring plane and the carboxyl­ate group plane is 88.25 (11)°. The dihedral angle between the benzene and phenyl rings in the phen­oxy­benzyl group is 82.99 (4)°. In the crystal, C—H⋯N hydrogen bonds and weak C—H⋯π inter­actions link adjacent mol­ecules, forming loop chains along the b-axis direction.
doi:10.1107/S160053681402474X
PMCID: PMC4257423  PMID: 25553036
crystal structure; fenpropathrin; cyclo­propane­carboxyl­ate; pyrethroid insecticide; C—H⋯π inter­actions
42.  Crystal structure of 2-benzyl­amino-4-(4-meth­oxy­phen­yl)-6,7,8,9-tetra­hydro-5H-cyclo­hepta­[b]pyridine-3-carbo­nitrile 
The title compound comprises a 2-amino­pyridine ring fused with a cyclo­heptane ring, which adopts a chair conformation. In the crystal, mol­ecules are linked via pairs of N—H⋯Nnitrile hydrogen bonds, forming inversion dimers which enclose (14) ring motifs
The title compound, C25H25N3O, comprises a 2-amino­pyridine ring fused with a cyclo­heptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013 Å) carries three substituents, viz. a benzyl­amino group, a meth­oxy­phenyl ring and a carbo­nitrile group. The N atom of the carbo­nitrile group is significantly displaced [by 0.2247 (1) Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91 (7)° and to the pyridine ring by 76.68 (7) and 49.80 (6)°, respectively. In the crystal, inversion dimers linked by pairs of N—H⋯Nnitrile hydrogen bonds generate R 2 2(14) loops. The dimers are linked by C—H⋯π and slipped parallel π–π inter­actions [centroid–centroid distance = 3.6532 (3) Å] into a three-dimensional structure.
doi:10.1107/S1600536814024878
PMCID: PMC4257429  PMID: 25552983
crystal structure; cyclo­hepta­pyridine; carbo­nitrile; hydrogen bonding; C—H⋯π inter­actions; slipped parallel π–π inter­actions
43.  Crystal structure of (3,5-di­chloro-2-hy­droxy­phen­yl){1-[(naphthalen-1-yl)carbon­yl]-1H-pyrazol-4-yl}methanone 
The title compound is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. In the crystal, mol­ecules are linked through stacking inter­actions between the pyrazole rings and between the naphthalene and phenyl rings, and through inter­molecular C—H⋯O hydrogen bonds to form inversion dimers.
The title compound, C21H12Cl2N2O3, is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. The dihedral angles between the naphthalene ring system and the pyrazole ring, the pyrazole and phenyl rings and the naphthalene ring system and the phenyl ring are 49.44 (13), 49.87 (16) and 0.58 (11)°, respectively. The phenolic proton forms an intra­molecular O—H⋯O hydrogen bond with an adjacent carbonyl O atom. In the crystal, the mol­ecules are linked through stacking inter­actions between the pyrazole rings [centroid–centroid distances = 3.546 (3)] and between the naphthalene ring system and the phenyl ring [centroid–centroid distances = 3.609 (4) Å] along the a-axis direction. The mol­ecules are further connected through C—H⋯O hydrogen bonds, forming inversion dimers.
doi:10.1107/S1600536814024684
PMCID: PMC4257447  PMID: 25552982
crystal structure; diaroyl pyrazole; cyclization; stacking inter­action; C—H⋯O hydrogen bonding
44.  Crystal structure of propaquizafop 
The title compound, C22H22ClN3O5 {systematic name: 2-(propan-2-yl­idene­amino­oxy)ethyl (R)-2-[4-(6-chloro­quin­oxalin-2-yl­oxy)phen­oxy]propionate}, is a herbicide. The asymmetric unit comprises two independent mol­ecules in which the dihedral angles between the phenyl ring and the quinoxaline ring plane are 75.93 (7) and 82.77 (8)°. The crystal structure features C—H⋯O, C—H⋯N, and C—H⋯Cl hydrogen bonds, as well as weak π–π inter­actions [ring-centroid separation = 3.782 (2) and 3.5952 (19) Å], resulting in a three-dimensional architecture.
doi:10.1107/S1600536814024751
PMCID: PMC4257450  PMID: 25553037
crystal structure; propaquizafop; herbicide; hydrogen bonding; π–π inter­actions
45.  Crystal structure of catena-poly[[(3-tert-butyl­pyridine-κN)(4-tert-butyl­pyridine-κN)cadmium]-di-μ-thio­cyanato-κ2 N:S;κ2 S:N] 
In the crystal structure of the title compound, [Cd(NCS)2(C9H13N)2]n, the CdII cations are coordinated in a slightly distorted octa­hedral geometry by one 3-tert-butyl­pyridine ligand, one 4-tert-butyl­pyridine ligand and two pairs of translationally-equivalent μ-1,3-bridging thio­cyanate ligands, all of which are in general positions. These μ-1,3-bridging thio­cyante anions bridge the CdII cations, forming chains that propagate parallel to the b axis.
doi:10.1107/S1600536814024647
PMCID: PMC4257453  PMID: 25553011
crystal structure; cadmium coordination polymer; μ-1,3-thio­cyanate anions
46.  Crystal structure of (Z)-3-{3-(4-chloro­phen­yl)-2-[(4-chloro­phen­yl)imino]-2,3-di­hydro­thia­zol-4-yl}-2H-chromen-2-one 
In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia­zole ring is almost planar, with an r.m.s. deviation of 0.0022 Å, and makes a dihedral angle of 58.52 (7)° with the chromene ring system. The chromene ring system is inclined at angles of 58.3 (1) and 55.39 (9)° with respect to the two chloro­phenyl rings. The two chloro­phenyl rings show significant deviation from coplanarity, with a dihedral angle between them of 47.69 (8)°. The crystal structure features C—H⋯Cl inter­actions extending in (100) and propagating along the a-axis direction and weak π–π inter­actions [centroid–centroid separation = 3.867 (2) Å].
doi:10.1107/S1600536814024775
PMCID: PMC4257461  PMID: 25553038
crystal structure; 2H-chromen-2-one; bioactivity; hydrogen bonding; π–π inter­actions
47.  Crystal structures of Sr(ClO4)2·3H2O, Sr(ClO4)2·4H2O and Sr(ClO4)2·9H2O 
The crystal structures of the tri-, tetra- and nona­hydrate phases of Sr(ClO4)2 consist of Sr2+ ions coordinated by nine oxygen atoms from water mol­ecules and perchlorate tetra­hedra. O—H⋯O hydrogen bonds between water mol­ecules and ClO4 units lead to the formation of a three-dimensional network in each of the structures.
The title compounds, strontium perchlorate trihydrate {di-μ-aqua-aquadi-μ-perchlorato-strontium, [Sr(ClO4)2(H2O)3]n}, strontium perchlorate tetra­hydrate {di-μ-aqua-bis­(tri­aqua­diperchloratostrontium), [Sr2(ClO4)4(H2O)8]} and strontium perchlorate nona­hydrate {hepta­aqua­diperchloratostrontium dihydrate, [Sr(ClO4)2(H2O)7]·2H2O}, were crystallized at low temperatures according to the solid–liquid phase diagram. The structures of the tri- and tetra­hydrate consist of Sr2+ cations coordinated by five water mol­ecules and four O atoms of four perchlorate tetra­hedra in a distorted tricapped trigonal–prismatic coordination mode. The asymmetric unit of the trihydrate contains two formula units. Two [SrO9] polyhedra in the trihydrate are connected by sharing water mol­ecules and thus forming chains parallel to [100]. In the tetra­hydrate, dimers of two [SrO9] polyhedra connected by two sharing water mol­ecules are formed. The structure of the nona­hydrate contains one Sr2+ cation coordinated by seven water mol­ecules and by two O atoms of two perchlorate tetra­hedra (point group symmetry ..m), forming a tricapped trigonal prism (point group symmetry m2m). The structure contains additional non-coordinating water mol­ecules, which are located on twofold rotation axes. O—H⋯O hydrogen bonds between the water mol­ecules as donor and ClO4 tetra­hedra and water mol­ecules as acceptor groups lead to the formation of a three-dimensional network in each of the three structures.
doi:10.1107/S1600536814024726
PMCID: PMC4257379  PMID: 25552979
crystal structure; low-temperature salt hydrates; perchlorate hydrates; strontium salts
48.  Crystal structure of (4R,5S)-4-methyl-3-methyl­sulfinyl-5-phenyl-1,3-oxazolidin-2-one 
The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synthesis. The phenyl group subtends a dihedral angle of 56.40 (5)° with the mean plane of the oxazolidinone ring, which adopts an envelope conformation, with the C atom bearing the methyl group as the flap. In the crystal, no significant directional inter­actions beyond van der Waals contacts are observed.
doi:10.1107/S1600536814024702
PMCID: PMC4257383  PMID: 25553031
crystal structure; oxazolidinone; asymmetric indole
49.  Crystal structure of a one-dimensional helical-type silver(I) coordination polymer: catena-poly[[silver(I)-μ-N-(pyridin-4-ylmeth­yl)pyridine-3-amine-κ2 N:N′] nitrate dimethyl sulfoxide disolvate] 
The reaction of AgI atom with the unsymmetrical ligand N-(pyridin-4-ylmeth­yl)pyridine-3-amine afforded a helical chain. The AgI atom adopts a slightly distorted linear coordination geometry. The symmetry-related right- and left-handed helical chains are alternately arranged via Ag⋯Ag inter­actions and π–π stacking inter­actions, resulting in the formation of a two-dimensional supra­molecular network.
The asymmetric unit of the title compound, {[Ag(C11H11N3)]NO3·2(CH3)2SO}n, comprises one AgI atom, one N-(pyridine-4-ylmeth­yl)pyridine-3-amine ligand, one nitrate anion and two dimethyl sulfoxide mol­ecules. The AgI atoms are bridged by two pyridine N atoms from two symmetry-related ligands, forming a helical chain and adopting a slightly distorted linear coordination geometry [N—Ag—N = 175.37 (8)°]. The helical chain, with a pitch length of 16.7871 (8) Å, propagates along the b-axis direction. In the crystal, symmetry-related right- and left-handed helical chains are alternately arranged via Ag⋯Ag inter­actions [3.4145 (4) Å] and π–π stacking inter­actions [centroid–centroid distance = 3.650 (2) Å], resulting in the formation of a two-dimensional supra­molecular network extending parallel to (100). Weak Ag⋯O [2.775 (2), 3.169 (4) and 2.690 (2) Å] inter­actions, as well as several N—H⋯O and C—H⋯O hydrogen-bonding inter­actions, contribute to the stabilization of the crystal structure. Parts of the dimethyl sulfoxide solvent molecule are disordered over two sets of sites in a 0.937 (3):0.063 (3) ratio.
doi:10.1107/S1600536814024817
PMCID: PMC4257389  PMID: 25552978
crystal structure; silver(I) nitrate; unsymmetrical dipyridyl ligand; helical chain coordination polymer; hydrogen bonding; Ag⋯O inter­actions
50.  Crystal structure of 4-bromo-N-(2-hydroxy­phen­yl)benzamide 
In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C—N—C(=O)—C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy­droxy-substituted benzene ring and 25.42 (19)° with the bromo-substituted benzene ring. The two aromatic rings are inclined to one another by 80.7 (2)°. In the crystal, mol­ecules are linked by O—H⋯O and N—H⋯O hydrogen bonds, forming chains along [010]. The chains are linked by weak C—H⋯O hydrogen bonds, forming sheets parallel to (100), and enclosing R 3 3(17) and R 3 2(9) ring motifs.
doi:10.1107/S1600536814024696
PMCID: PMC4257397  PMID: 25553033
crystal structure; benzamide; hy­droxy­aniline; hydrogen bonding

Results 26-50 (23627)