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1.  Crystal structure of 2-(adamantan-1-yl)-5-(4-bromo­phen­yl)-1,3,4-oxa­diazole 
In the title mol­ecule, C18H19BrN2O, the benzene ring is inclined to the oxa­diazole ring by 10.44 (8)°. In the crystal, C—H⋯π inter­actions link the mol­ecules in a head-to-tail fashion, forming chains extending along the c-axis direction. The chains are further connected by π–π stacking inter­actions, with centroid–centroid distances of 3.6385 (7) Å, forming layers parallel to the bc plane.
doi:10.1107/S1600536814023861
PMCID: PMC4257436  PMID: 25553016
crystal structure; adamntane derivative; 1,3,4-oxa­diazole; C—H⋯π hydrogen bonds; π–π inter­actions
2.  Crystal structure of 6-chloro-5-iso­propyl­pyrimidine-2,4(1H,3H)-dione 
In the mol­ecule of the title compound, C7H9ClN2O2, the conformation is determined by intra­molecular C—H⋯O and C—H⋯Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of −70.8 (3) and 56.0 (3)°. In the crystal, two inversion-related mol­ecules are linked via a pair of N—H⋯O hydrogen bonds into R 2 2(8) dimers; these dimers are connected into chains extending along the bc plane via an additional N—H⋯O hydrogen bond and weaker C—H⋯O hydrogen bonds. The crystal structure is further stabilized by a weak π–π inter­action [3.6465 (10) Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.
doi:10.1107/S1600536814021382
PMCID: PMC4257309  PMID: 25484791
crystal structure; pyrimidine-2,4-dione; hydrogen bonds; π–π inter­action
3.  Crystal structure of bis­{2-[(E)-(4-fluoro­benz­yl)imino­meth­yl]phenolato-κ2 N,O}nickel(II) 
In the square-planar [Ni(C14H11FNO)2] complex, weak C—H⋯F and C—H⋯π inter­actions play an important role in the mol­ecular self-assembly, resulting in the formation of 2D mol­ecular sheets which are stacked along the b axis.
The asymmetric unit of the title complex, [Ni(C14H11FNO)2], contains one-half of the mol­ecule with the NiII cation lying on an inversion centre coordinated by a bidentate Schiff base anion. The cationic NiII center is in a distorted square-planar coordination environment chelated by the imine N and phenolate O donor atoms of the two Schiff base ligands. The N and O donor atoms of the two ligands are mutually trans with Ni—N and Ni—O bond lengths of 1.9242 (10) and 1.8336 (9) Å, respectively. The fluoro­phenyl ring is almost orthogonal to the coordination plane and makes a dihedral angle of 82.98 (7)° with the phenolate ring. In the crystal, mol­ecules are linked into screw chains by weak C—H⋯F hydrogen bonds. Additional C—H⋯π contacts arrange the mol­ecules into sheets parallel to the ac plane.
doi:10.1107/S1600536814020546
PMCID: PMC4257226  PMID: 25484666
Crystal structure; Ni(II) complex; NO donors; Schiff base; anti­bacterial activity
4.  Crystal structure of bis­{2-[(E)-(4-meth­oxy­lbenz­yl)imino­meth­yl]phenolato-κ2 N,O 1}nickel(II) 
The NiII atom in the title compound shows a square-planar NiN2O2 coordination with the imine N and phenolate O atoms of the two Schiff base ligands. C—H⋯O and C—H⋯π interactions result in the formation of sheets of molecules parallel to the ac plane.
The asymmetric unit of the title compound, [Ni(C15H14NO2)2], comprises an NiII cation, lying on an inversion centre, and a Schiff base anion that acts as a bidentate ligand. The NiII cation is in a square-planar coordination environment binding to the imine N and phenolate O atoms of the two Schiff base ligands. The N- and O-donor atoms of the two ligands are mutually trans, with Ni—N and Ni—O bond lengths of 1.9191 (11) and 1.8407 (9) Å, respectively. The plane of the meth­oxy­benzene ring makes a dihedral angle of 84.92 (6)° with that of the phenolate ring. In the crystal, mol­ecules are linked into screw chains by weak C—H⋯O hydrogen bonds. Additional C—H⋯O hydrogen bonds, together with C—H⋯π contacts, arrange the mol­ecules into sheets parallel to the ac plane.
doi:10.1107/S160053681401650X
PMCID: PMC4158500  PMID: 25249867
crystal structure; nickel(II) complex; NO donors; Schiff base
5.  Bis{2-meth­oxy-6-[(E)-(4-methyl­benz­yl)imino­meth­yl]phenolato}palladium(II) chloro­form monosolvate 
In the title complex, [Pd(C16H16NO2)2]·CHCl3, the PdII cation lies on an inversion center. One Cl atom of the CHCl3 solvent mol­ecule lies on a twofold axis and the C—H group is disordered with equal occupancies about this axis with the other Cl atom in a general position with full occupancy. The PdII cation is four-coordinate and adopts a square-planar geometry via coordination of the imine N and phenolic O atoms of the two bidentate Schiff base anions. The N and O atoms of these ligands are mutually trans. The plane of the benzene ring makes a dihedral angle of 73.52 (10)° with that of the meth­oxy­phenolate ring. In the crystal, mol­ecules of the PdII complex are arranged into sheets parallel to the ac plane, and the chloro­form solvent mol­ecules are located in the inter­stitial areas between the complex mol­ecules. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions stabilize the packing.
doi:10.1107/S1600536814015025
PMCID: PMC4158526  PMID: 25249876
crystal structure
6.  3-(Adamantan-1-yl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione 
The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007 Å) with a dihedral angle of 86.90 (7)°. In the crystal, molecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers that enclose R 2 2(8) loops. The crystal packing is further stabilized by weak C—H⋯π inter­actions that link adjacent dimeric units into supra­molecular chains extending along the a-axis direction.
doi:10.1107/S1600536814013257
PMCID: PMC4120616  PMID: 25161557
7.  6-[(2-Methyl­phen­yl)sulfan­yl]-5-propyl­pyrimidine-2,4(1H,3H)-dione 
In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81 (10)°. The mol­ecule is twisted about the Cp—S (p = pyrimidine) bond, with a C—S—C—N torsion angle of −59.01 (17)°. An intramolecular C—H⋯S hydrogen bond generates an S(5) ring motif. In the crystal, bifurcated acceptor N—H⋯O and C—H⋯O hydrogen bonds generate inversion-related dimers incorporating R 2 1(9) and R 2 2(8) loops. These dimers are connected into a chain extending along the a-axis direction by a second pair of inversion-related N—H⋯O hydrogen bonds, forming another R 2 2(8) loop. The crystal structure is further stabilized by weak inter­molecular C—H⋯π inter­actions, generating a three-dimensional network.
doi:10.1107/S1600536814013269
PMCID: PMC4120546  PMID: 25161558
8.  (1E,4E)-1,5-Bis[4-(di­ethyl­amino)­phen­yl]penta-1,4-dien-3-one 
There are two crystallograpically independent mol­ecules in the asymmetric unit of the title bis­chalcone derivative, C25H32N2O. Both mol­ecules are twisted with a dihedral angle between the two substituted benzene rings of 11.19 (16)° in one mol­ecule and 14.40 (15)° in the other. The central penta-1,4-dien-3-one fragments make dihedral angles of 8.49 (17) and 4.26 (17)° with the two adjacent benzene rings in one mol­ecule, whereas the corresponding values are 8.42 (16) and 6.18 (16)° in the other. In the crystal, mol­ecules are arranged into chains along the c-axis direction. Adjacent chains are inter-linked by weak inter­molecular C—H⋯O inter­actions. The crystal is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536814008356
PMCID: PMC4011286  PMID: 24860388
9.  2,2′-[2,4-Bis(naphthalen-1-yl)cyclo­butane-1,3-di­yl]bis­(1-methyl­pyridinium) bis­(4-chloro­benzene­sulfonate): thermal-induced [2 + 2] cyclo­addition reaction of a heterostilbene 
The asymmetric unit of the title salt, C36H32N2 2+·2C6H4ClO3S−, consists of one anion and one half-cation, the other half being generated by inversion symmetry. The dihedral angle between the pyridinium ring and the napthalene ring system in the asymmetric unit is 42.86 (6)°. In the crystal, cations and anions are linked by weak C—H⋯O inter­actions into chains along [010]. Adjacent chains are further arranged in an anti­parallel manner into sheets parallel to the bc plane. π–π inter­actions are observed involving the cations, with centroid–centroid distances of 3.7664 (8) and 3.8553 (8) Å.
doi:10.1107/S160053681400645X
PMCID: PMC4011255  PMID: 24860326
10.  Trichodermaerin: a diterpene lactone from Trichoderma asperellum  
The title compound, C20H28O3, known as ‘trichodermaerin’ [systematic name: (4E)-4,9,15,16,16-penta­methyl-6-oxa­tetra­cyclo­[10.3.1.01,10.05,9]hexa­dec-4-ene-7,13-dione], is a diterpene lactone which was isolated from Trichoderma asperellum. The structure has a tetra­cycic 6–5–7–5 ring system, with the cyclo­hexa­none ring adopting a twisted half-chair conformation and the cyclo­pentane ring adopting a half-chair conformation, whereas the cyclo­heptene and tetra­hydro­furan­anone rings are in chair and envelope (with the methyl-substituted C atom as the flap) conformations, respectively. The three-dimensional architecture is stabilized by C—H⋯O inter­actions.
doi:10.1107/S1600536814004632
PMCID: PMC3998585  PMID: 24826124
11.  (E)-2-[4-(Di­ethyl­amino)­styr­yl]-1-methyl­quinolin-1-ium 4-chloro­benzene­sulfonate monohydrate 
The asymmetric unit of the title hydrated salt, C22H25N2 +·C6H4ClO3S−·H2O, comprises two 2-[4-(di­ethyl­amino)­styr­yl]-1-methyl­quinolin-1-ium cations, two 4-chloro­benzene­sul­fon­ate anions and two solvent water mol­ecules. One ethyl group of both cations displays disorder over two positions in a 0.659 (2):0.341 (2) ratio in one mol­ecule and in a 0.501 (2):0.499 (2) ratio in the other. The sulfonate group of one anion is also disordered over two positions in a 0.893 (7):0.107 (7) ratio. The dihedral angle between the mean plane of the quinolinium ring system and that of benzene ring is 10.57 (18)° in one cation and 14.4 (2)° in the other. In the crystal, cations, anions and water mol­ecules are linked into chains along the [010] direction by O—H⋯Osulfonate hydrogen bonds, together with weak C—H⋯Osulfonate and C—H⋯Cl inter­actions. The cations are stacked by π–π inter­actions, with centroid–centroid distances in the range 3.675 (2)–4.162 (3) Å.
doi:10.1107/S1600536814004577
PMCID: PMC3998564  PMID: 24826116
12.  Cyclo­hexyl­ammonium nitrate 
In the title salt, C6H14N+·NO3 −, the cyclo­hexyl ring adopts a chair conformation. The ammonium group occupies an equatorial position and the crystal struture is stabilized by inter­molecular N—H⋯O hydrogen-bonding inter­actions, resulting in a three-dimensional network.
doi:10.1107/S1600536814002244
PMCID: PMC3998418  PMID: 24764971
13.  4-(2-Meth­oxy­phen­yl)piperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide 
In the cation of the title salt, C11H17N2O+·C7H8ClN2O2 −, the piperazine ring adopts a distorted chair conformation and contains a positively charged N atom with quaternary character. Its mean plane makes a dihedral angle of 42.36 (8)° with the phenyl ring of its 2-meth­oxy­phenyl substituent. The 2,4-dioxopyrimidin-1-ide anion is generated by deprotonation of the N atom at the 1-position of the pyrimidine­dione ring. Intra­molecular C—H⋯O hydrogen bonds generate S(6) ring motifs in both the cation and the anion. In the crystal, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds are also observed, resulting in a two-dimensional network parallel to the ab plane. The crystal stability is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S1600536814002256
PMCID: PMC3998442  PMID: 24764966
14.  5-Propyl-6-(p-tolyl­sulfan­yl)pyrimidine-2,4(1H,3H)-dione 
In the title pymiridine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 66.69 (10)°. The mol­ecule is twisted about the Cp—S (p = pyrimidine) bond, with a C—S—C—N torsion angle of −19.57 (16)°. In the crystal, adjacent mol­ecules form inversion dimers through pairs of strong N—H⋯O hydrogen bonds, generating an R 2 2(8) ring motif. The dimers are connected into chains extending along the c-axis direction through additional N—H⋯O hydrogen bonds.
doi:10.1107/S1600536814000749
PMCID: PMC3998333  PMID: 24764894
15.  1-(2,4-Di­nitro­phen­yl)-2-[(E)-(3,4,5-tri­meth­oxy­benzyl­idene)]hydrazine 
Mol­ecules of the title compound, C16H16N4O7, are not planar with a dihedral angle of 5.50 (11)° between the substituted benzene rings. The two meta-meth­oxy groups of the 3,4,5-tri­meth­oxy­benzene moiety lie in the plane of the attached ring [Cmeth­yl–O–C–C torsion angles −0.1 (4)° and −3.7 (3)°] while the para-meth­oxy substituent lies out of the plane [Cmeth­yl—O—C—C, −86.0 (3)°]. An intra­molecular N—H⋯O hydrogen bond involving the 2-nitro substituent generates an S(6) ring motif. In the crystal structure, mol­ecules are linked by weak C—H⋯O inter­actions into screw chains, that are arranged into a sheet parallel to the bc plane. These sheets are connected by π–π stacking inter­actions between the nitro and meth­oxy substituted aromatic rings with a centroid–centroid separation of 3.9420 (13) Å. C—H⋯π contacts further stabilize the two-dimensional network.
doi:10.1107/S1600536814001238
PMCID: PMC3998339  PMID: 24764900
16.  (E)-4-Meth­oxy-N′-(2,4,5-tri­meth­oxy­benzyl­idene)benzohydrazide hemihydrate 
The title compound crystallizes as a hemihydrate, C18H20N2O5·0.5H2O. The mol­ecule exists in an E conformation with respect to the C=N imine bond. The 4-meth­oxy­phenyl unit is disordered over two sets of sites with a refined occupancy ratio of 0.54 (2):0.46 (2). The dihedral angles between the benzene rings are 29.20 (9) and 26.59 (9)°, respectively, for the major and minor components of the 4-meth­oxy-substituted ring. All meth­oxy substituents lie close to the plane of the attached benzene rings [the Cmeth­yl—O—C—C torsion angles range from −4.0 (12) to 3.9 (2)°]. In the crystal, the components are linked into chains propagating along [001] via N—H⋯O and O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions.
doi:10.1107/S1600536814000531
PMCID: PMC3998312  PMID: 24764873
17.  (E)-1-(2,4-Di­nitro­phen­yl)-2-(3-eth­oxy-4-hy­droxy­benzyl­idene)hydrazine 
The mol­ecule of the title hydrazine derivative, C15H14N4O6, is essentially planar, the dihedral angle between the substituted benzene rings being 2.25 (9)°. The eth­oxy and hy­droxy groups are almost coplanar with their bound benzene ring [r.m.s. deviation = 0.0153 (2) Å for the ten non-H atoms]. Intra­molecular N—H⋯O and O—H⋯Oeth­oxy hydrogen bonds generate S(6) and S(5) ring motifs, respectively. In the crystal, mol­ecules are linked by O—H⋯Onitro hydrogen bonds into chains propagating in [010]. Weak aromatic π–π inter­actions, with centroid–centroid distances of 3.8192 (19) and 4.0491 (19) Å, are also observed.
doi:10.1107/S1600536813033989
PMCID: PMC3914112  PMID: 24527018
18.  (E)-2-[(2,4,6-Tri­meth­oxy­benzyl­idene)amino]­phenol1  
There are two independent mol­ecules in the asymmetric unit of the title compound, C16H17NO4, with similar conformations but some differences in their bond angles. Each mol­ecule adopts a trans configuration with respect to the methyl­idene C=N bond and is twisted with a dihedral angle between the two substituted benzene rings of 80.52 (7)° in one mol­ecule and 83.53 (7)° in the other. All meth­oxy groups are approximately coplanar with the attached benzene rings, with Cmeth­yl—O—C—C torsion angles ranging from −6.7 (2) to 5.07 (19)°. In the crystal, independent mol­ecules are linked together by O—H⋯N and O—H⋯O hydrogen bonds and a π–π inter­action [centroid–centroid distance of 3.6030 (9) Å], forming a dimer. The dimers are further linked by weak C—H⋯O inter­actions and another π–π inter­action [centroid–centroid distance of 3.9452 (9) Å] into layers lying parallel to the ab plane.
doi:10.1107/S1600536813032996
PMCID: PMC3914096  PMID: 24527001
19.  3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-meth­oxy­phen­yl)piperazin-1-yl]meth­yl}-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C26H37N5OS, the piperazine ring adopts a chair conformation. The triazole ring forms dihedral angles of 67.85 (9) and 59.41 (9)° with the piperazine and benzene rings, respectively, resulting in an approximate V-shaped conformation for the mol­ecule. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. The crystal structure features C—H⋯π inter­actions, producing a two-dimensional supramolecular architecture.
doi:10.1107/S1600536813032789
PMCID: PMC3914072  PMID: 24526973
20.  2-[(E)-2-(4-Eth­oxy­phen­yl)ethen­yl]-1-methyl­quinolinium 4-fluoro­benzene­sulfonate 
In the structure of the title salt, C20H20NO+·C6H4FO3S−, the 4-(eth­oxy­phen­yl)ethenyl unit is disordered over two positions with a refined site-occupancy ratio of 0.610 (6):0.390 (6). The cation is nearly planar, the dihedral angle between the quinolinium and benzene rings being 6.7 (4) and 1.7 (7)° for the major and minor components, respectively. The eth­oxy group is essentially coplanar with the benzene ring [C—O—C—Cmethy = 177.1 (8) and 177.8 (12)° for the major and minor components, respectively]. In the crystal, cations and anions are linked into chains along the b-axis direction by C—H⋯Osulfon­yl weak inter­actions. These chains are further connected into sheets parallel to (001) by C—H⋯Osulfon­yl weak inter­actions. The chains are also stacked along the a axis through π–π inter­actions involving the quinolinium and benzene rings [centroid–centroid distances = 3.636 (5) Å for the major component and 3.800 (9) Å for the minor component]. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813032509
PMCID: PMC3914062  PMID: 24526963
21.  2-[(E)-2-(4-Hy­droxy-3-meth­oxy­phen­yl)ethen­yl]-1-methylpyridinium 4-bromo­benzene­sulfonate monohydrate 
The title salt crystallized as the monohydrate C15H16NO2 +·C6H4BrSO3 −·H2O. The cation exists in an E conformation with respect to the ethynyl bond and is essentially planar, with a dihedral angle of 6.52 (14)° between the pyridinium and the benzene rings. The hy­droxy and meth­oxy substituents are coplanar with the benzene ring to which they are attached, with an r.m.s. deviation of 0.0116 (3) Å for the nine non-H atoms [Cmeth­yl—O—C—C torsion angle = −0.8 (4)°]. In the crystal, the cations and anions are stacked by π–π inter­actions, with centroid–centroid distances of 3.7818 (19) and 3.9004 (17) Å. The cations, anions and water mol­ecules are linked by O—H⋯O hydrogen bonds and weak C—H⋯O inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536813031917
PMCID: PMC3885091  PMID: 24454267
22.  3-(Adamantan-1-yl)-1-[(4-benzyl­piperazin-1-yl)meth­yl]-4-ethyl-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C26H37N5S, the piperazine ring adopts a chair conformation with the exocyclic N—C bonds in pseudo-equatorial orientations. The piperazine ring (all atoms) subtends dihedral angles of 79.47 (9) and 73.07 (9)° with the triazole and benzene rings, respectively, resulting in an approximate U-shape for the mol­ecule. No significant inter­molecular inter­actions are observed in the crystal.
doi:10.1107/S1600536813031127
PMCID: PMC3885067  PMID: 24454243
23.  N-(Adamantan-1-yl)-1,2,3,4-tetra­hydro­iso­quinoline-2-carbo­thio­amide 
In the title compound, C20H26N2S, the N-containing six-membered ring adopts a boat conformation and the dihedral angle between the thio­carbamide group and the benzene ring is 49.67 (9)°. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. The N—H group is sterically hindered and there are no significant inter­molecular inter­actions beyond van der Waals contacts.
doi:10.1107/S1600536813031516
PMCID: PMC3885068  PMID: 24454244
24.  6-(4-Amino­phen­yl)-2-meth­oxy-4-phenyl­nicotino­nitrile 
In the structure of the title nicotino­nitrile derivative, C19H15N3O, the pyridine ring makes dihedral angles of 11.50 (7) and 43.36 (8)° with the 4-amino­phenyl and phenyl rings, respectively, and the dihedral angle between the phenyl rings is 36.28°. In the crystal, mol­ecules are linked by N—H⋯N hydrogen bonds into wave-like sheets parallel to (10-2). These sheets are stacked by π–π inter­actions between the 4-amino­phenyl rings of adjacent sheets, with centroid–centroid distances of 3.7499 (9) Å. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813031437
PMCID: PMC3885069  PMID: 24454245
25.  Bis{4-[(E)-2-(1H-indol-3-yl)ethen­yl]-1-methyl­pyridinium} 4-chloro­benzene­sulfonate nitrate 
In the title mixed salt, 2C16H15N2 +·C6H4ClO3S−·NO3 −, one of the cations shows whole mol­ecule disorder over two sets of sites in a 0.711 (7):0.289 (7) ratio. The 4-chorobenzenesulfon­ate anion is also disordered over two orientations in a 0.503 (6):0.497 (6) ratio. The cations are close to planar, the dihedral angles between the pyridinium and indole rings being 1.48 (3)° in the ordered cation, and 5.62 (3) and 2.45 (3)°, respectively, for the major and minor components of the disordered cation. In the crystal, the cations are stacked in an anti­parallel manner approximately along the a-axis direction and linked with the anions via N—H⋯O hydrogen bonds and C—H⋯O inter­actions, generating a three-dimensional network. Weak C—H⋯π and π–π inter­actions [with centroid–centroid distances of 3.561 (2)–3.969 (7) Å] are also observed.
doi:10.1107/S1600536813030080
PMCID: PMC3885032  PMID: 24454207

Results 1-25 (1313)