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1.  5-[(2-Hy­droxy­eth­yl)(meth­yl)amino]­thio­phene-2-carbaldehyde 
In the title compound, C8H11NO2S, the aldehyde group is approximately coplanar with the thio­phene ring [maximum deviation = 0.023 (2) Å]. In the crystal, mol­ecules are linked by O—H⋯O hydrogen bonds into supra­molecular chains propagating along the a-axis direction.
PMCID: PMC4050996  PMID: 24940293
2.  Na4.25Mo15S19: a novel ternary reduced molybdenum sulfide containing Mo6 and Mo9 clusters 
The structure of tetra­sodium penta­deca­molybdenum nona­deca­sulfide, Na4.25Mo15S19, is isotypic with Na3.9Mo15Se19 [Salloum et al. (2013 ▶). Acta Cryst. E69, i67–i68]. It is characterized by Mo6Si 8Sa 6 and Mo9Si 11Sa 6 (where i represents inner and a apical atoms) cluster units that are present in a 1:1 ratio. The cluster units are centered at Wyckoff positions 2b and 2c, and have point-group symmetry -3 and -6, respectively. The clusters are inter­connected through additional Mo—S bonds. The Na+ cations occupy inter­unit voids formed by six or seven S atoms. One Mo, one S and one Na site [occupancy 0.751 (12)] are situated on mirror planes, and two other S atoms and one Na site (full occupancy) are situated on threefold rotation axes.
PMCID: PMC4051007  PMID: 24940190
3.  Methyl 2-[(3RS,4RS)-3-phenyl-4-(phenyl­sulfon­yl)isoxazolidin-2-yl]acetate 
In the title compound, C18H19NO5S, the five-membered isoxazolidine ring is in a half-chair conformation, and the phenyl rings are oriented at a dihedral angle of 66.53 (3)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular structure. A weak C—H⋯π inter­action is also observed between adjacent mol­ecules.
PMCID: PMC4051012  PMID: 24940296
4.  4′-Phenyl-3,4-di­hydro-2H-spiro­[naph­tha­lene-1,3′-[1,2,4]triazole]-5′-thione 
In the title mol­ecule, C17H15N3S, the phenyl group makes a dihedral angle of 57.29 (11)° with the mean plane of the triazole ring, which in turn makes an angle of 86.83 (12)° with the plane of the aromatic portion of the tetra­hydro­naphthalene moiety. In the crystal, mol­ecules are linked by weak C—H⋯S hydrogen bonds into supra­molecular chains propagating along the a-axis direction. Weak C—H⋯π inter­actions are also observed.
PMCID: PMC4051013  PMID: 24940303
5.  Bis{μ-[(di­phenyl­phosphor­yl)meth­yl](phen­yl)bis­(1H-pyrazol-1-yl)boranuido}dilithium 
The title compound, [Li2(C25H23BN4OP)2], features a centrosymmetric dimeric complex. The four-memberered Li2O2 ring is exactly planar due to symmetry. The Li atom is four-coordinated by two O atoms and by two N atoms of two different pyrazole rings. The dihedral angle between two pyrazole rings bonded to the same B atom is 45.66 (9)°. The B—N—N—Li—N—N metalla ring adopts a boat conformation. The crystal packing is stabilized by van der Waals inter­actions only.
PMCID: PMC4051015  PMID: 24940216
6.  (3Z)-3-[(Z)-2-(2-Oxoindolin-3-yl­idene)hydrazin-1-yl­idene]indolin-2-one 0.17-hydrate 
In the title compound, C16H10N4O2·0.17H2O, prepared by the one-step condensation reaction of isatin with hydrazine hydrate under microwave irradiation, the complete organic mol­ecule is generated by crystallographic inversion symmetry and therefore exists in an S-trans conformation. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, generating a three-dimensional framework with [001] channels, which are occupied by the disordered water mol­ecules.
PMCID: PMC4051016  PMID: 24940290
7.  Ethyl 8-meth­oxy-4-oxo-1,4-di­hydro­quinoline-3-carboxyl­ate 
In the title compound, C13H13NO4, the asymmetric unit contains four independent mol­ecules, each exhibiting an intra­molecular N—H⋯O hydrogen bond. The ethyl group in one of the four mol­ecules is disordered, with a refined occupancy ratio of 0.295 (16):0.705 (16). A face-to-face stacking inter­action is found between the benzene rings of the quinoline units of two of the mol­ecules [centroid–centroid distance = 3.541 (2) Å], which are sandwiched by the other two mol­ecules through N—H⋯O hydrogen bonding. In the crystal, the sandwiched mol­ecules are assembled via stacking inter­actions along the b-axis direction with their translation-symmetry equivalents [centroid–centroid distance = 3.529 (2) Å], and are further linked through N—H⋯O hydrogen bonding. The other two mol­ecules are linked via stacking inter­actions with their inversion-symmetry equivalents [centroid–centroid distances = 3.512 (3) and 3.716 (4) Å] and via N—H⋯O hydrogen bonding.
PMCID: PMC4051033  PMID: 24940288
8.  (1,6,7,12-Tetra­aza­perylene-κ2 N,N′)bis­(4,4′,5,5′-tetra­methyl-2,2′-bipyridyl-κ2 N,N′)ruthenium(II) bis­(hexa­fluorido­phosphate) aceto­nitrile tris­olvate 
In the title compound, rac-[Ru(C14H16N2)2(C16H8N4)](PF6)2·3C2H3N, discrete dimers of complex cations, [Ru(tmbpy)2­tape]2+, of opposite chirality are formed (tmbpy = tetra­methyl­bipyridine; tape = tetraazaperylene), held together by π–π stacking inter­actions between the tetra­aza­perylene moieties with centroid–centroid distances in the range 3.563 (3)–3.837 (3) Å. These inter­actions exhibit a parallel displaced π–π stacking mode. Additional weak C—H⋯π-ring and C—H⋯N and C—H⋯F inter­actions are found, leading to a three-dimensional architecture. The RuII atom is coordinated in a distorted octa­hedral geometry. The counter-charge is provided by two hexa­fluorido­phosphate anions and the asymmetric unit is completed by three aceto­nitrile solvent mol­ecules of crystallization. Four F atoms of one PF6 − anion are disordered over three sets of sites with occupancies of 0.517 (3):0.244 (3):0.239 (3). Two aceto­nitrile solvent mol­ecules are highly disordered and their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155].
PMCID: PMC4051039  PMID: 24940217
9.  (2E,7E)-2,7-Bis[(thio­phen-2-yl)methyl­idene]cyclo­hepta­none 
The whole molecule of the title compound, C17H16OS2, is generated by two-fold rotational symmetry. The carbonyl C and O atoms of the cycloheptanone ring lie on the twofold rotation axis which bisects the opposite –CH2–CH2– bond of the ring. The mol­ecule exists in an E,E conformation with respect to the C=C double bond. The cyclo­hepta­none ring exhibits a twisted chair conformation and its mean plane makes a dihedral angle of 50.12 (19)° with the planes of the thio­phene rings. The two S atoms are in an anti arrangement with respect the carbonyl O atom and the dihedral angle between the two thio­phene ring planes is 69.38 (7)°. In the molecule, there are two intramolecular C—H⋯S hydrogen bond, forming S(6) ring motifs. In the crystal, inversion dimers are generated via pairs of C—H⋯O hydrogen bonds. These dimers are inter­connected by another inter­action of the same kind with a neighbouring mol­ecule, forming a mol­ecular chain along the c-axis direction.
PMCID: PMC4051043  PMID: 24940291
10.  N′-[(4Z)-1-(3-Methyl-5-oxo-1-phenyl-4,5-di­hydro-1H-pyrazol-4-yl­idene)hex­yl]benzene­sulfono­hydrazide 
In the title compound, C22H26N4O3S, the dihedral angle between the pyrazoloneand phenyl rings is 21.73 (4)°. The benzensulfono­hydrazide group adopts a gauche conformation about the N—N vector. The C—N—N—S torsion angle is −109.88 (13)°. The mol­ecule exists as the enamine tautomeric form (C=C—NH). An intra­molecular N—H⋯O=C hydrogen bond occurs. In the crystal, mol­ecules are linked by pairs of N—H⋯O=C hydrogen bonds, forming centrosymmetric dimers.
PMCID: PMC4051048  PMID: 24940297
11.  4-{[4-(Di­methyl­amino)­benzyl­idene]amino}­benzene­sulfonamide 
The title Schiff base compound, C15H17N3O2S, is non-planar with a dihedral angle of 69.88 (4)° between the planes of the benzene rings. In the crystal, pairs of N—H⋯N hydrogen bonds, between the sulfonamide nitro­gen-H atom and the azomethine N atom, link the mol­ecules into inversion dimers, forming R 2 2(16) ring motifs. These dimers are linked by N—H⋯O hydrogen bonds, between the sulfonamide nitro­gen-H atom and one sulfonamide O atom, forming sheets lying parallel to (100). Within the sheets there are weak parallel slipped π–π inter­actions involving inversion-related benzene­sulfonamide rings [centroid–centroid distance = 3.8800 (9) Å; normal distance = 3.4796 (6) Å; slippage = 1.717 Å].
PMCID: PMC4051049  PMID: 24940295
12.  trans-2,5-Di­methyl­piperazine-1,4-diium dinitrate 
In the structure of the title salt, C6H16N2 2+·2NO3 −, the cations are connected to the anions through bifurcated N—H⋯(O,O) and weak C—H⋯O hydrogen bonds, generating corrugated layers parallel to the (100) plane. The organic cation is centrosymmetric and the diprotonated piperazine ring adopts a chair conformation, with the methyl groups occupying equatorial positions.
PMCID: PMC4051050  PMID: 24940294
13.  Di­aqua­bis­(nicotinamide-κN 1)bis­(thiocyanato-κS)cobalt(II) 
In the title compound, [Co(NCS)2(C6H6N2O)2(H2O)2], the CoII cation is located on an inversion centre and is coordinated by two thio­cyanate anions, two nicotinamide mol­ecules and two water mol­ecules in a distorted N2O2S2 octa­hedral geometry. The amide group is twisted by 31.30 (16)° with respect to the pyridine ring. In the crystal, mol­ecules are linked by O—H⋯O, O—H⋯S and N—H⋯S hydrogen bonds into a three-dimensional supra­molecular network. Weak π–π stacking is observed between parallel pyridine rings of adjacent mol­ecules, the centroid–centroid distance being 3.8270 (19) Å.
PMCID: PMC4051052  PMID: 24940215
14.  {2-[(4-Nitro­benzyl­idene)amino]-4,5,6,7-tetrahydro-1-benzo­thio­phen-3-yl}(phen­yl)methanone 
In the title compound, C22H18N2O3S, disorder is found in the benzoyl group (A and B), as well as for four C atoms of the cyclo­hexene ring. Two orientations were modeled in a 0.583 (5):0.417 (5) ratio. The cyclo­hexene ring is in a distorted chair conformation. The dihedral angles between the mean plane of the thio­phene ring and the 4-nitro­benzene and phenyl rings are 30.9 (8) and 64.8 (3) (A) and 62.4 (7)° (B). The mean planes of the 4-nitro­benzene and the phenyl rings are almost perpendicular to each other, with dihedral angles of 85.4 (1) (A) and 83.9 (8)° (B). An extensive array of weak C—H⋯O inter­actions consolidate mol­ecules into a three-dimensional architecture, forming chains along [001] and [010] and layers parallel to (011).
PMCID: PMC4051066  PMID: 24940302
15.  3-Methyl­sulfanyl-5-phenyl-1,2,4-triazine 
In the mol­ecule of the title compound, C10H9N3S, the dihedral angle between the triazine and phenyl rings is 11.77 (7)°. In the crystal, mol­ecules are linked by π–π stacking inter­actions [centroid–centroid distances = 3.7359 (3) and 3.7944 (4) Å], forming layers parallel to the bc plane.
PMCID: PMC4051076  PMID: 24940289
16.  N-Ethyl-2-[1-(2-hy­droxy-4-methyl­phen­yl)ethyl­idene]hydrazinecarbo­thio­amide 
The title compound, C12H17N3OS, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the benzene ring and the hydrazinecarbo­thio­amide group are 6.9 (4) and 37.2 (5)° in mol­ecules A and B, respectively. An intra­molecular O—H⋯N hydrogen bond is observed in each mol­ecule. This serves to maintain an approximately planar conformation for mol­ecule A, but leaves a significant twist between these two groups in mol­ecule B. In the crystal, a weak N—H⋯S inter­action is observed, forming inversion dimers among the B mol­ecules and resulting in an R 2 2(8) motif. These dimers are further inter­connected by weak N—H⋯O and C—H⋯O inter­molecular inter­actions, forming chains along [011].
PMCID: PMC4051077  PMID: 24940300
17.  N-Ethyl-2-[1-(2-hy­droxy­naphthalen-1-yl)ethyl­idene]hydrazinecarbo­thio­amide 
In the title compound, C15H17N3OS, the dihedral angle between the mean planes of the 2-hy­droxy­napthyl ring system and the hydrazinecarbo­thio­amide group is 73.7 (3)°. In the crystal, weak O—H⋯S and C—H⋯O inter­actions and π–π stacking inter­actions involving one of the hy­droxy­napthyl rings with a centroid–centroid distance of 3.6648 (14) Å are observed, forming infinite chains along [010]. In addition, N—H⋯S inter­actions occur.
PMCID: PMC4051082  PMID: 24940298
18.  4-Acetyl­piperazinium picrate 
In the title salt, C6H13N2O+·C6H2N3O7 − (systematic name: 4-acetyl­piperazin-1-ium 2,4,6-tri­nitro­phenolate), the piperazin-1-ium ring has a slightly distorted chair conformation. In the picrate anion, the mean planes of the two o-NO2 and p-NO2 groups are twisted with respect to the benzene ring by 15.0 (2), 68.9 (4) and 4.4 (3)°, respectively. In the crystal, N—H⋯O hydrogen bonds are observed, linking the ions into an infinite chain along [010]. In addition, weak cation–anion C—H⋯O inter­molecular inter­actions and a weak π–π stacking inter­action between the benzene rings of the anions, with an inter-centroid distance of 3.771 (8) Å, help to stabilize the crystal packing, giving an overall sheet structure lying parallel to (100). Disorder was modelled for one of the O atoms in one of the o-NO2 groups over two sites with an occupancy ratio of 0.57 (6):0.43 (6).
PMCID: PMC4051097  PMID: 24940287
19.  4-[(E)-(4-Hy­droxy­benzyl­idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione 
The title compound, C10H10N4OS, is nearly planar with the mean planes of the hy­droxy­benzyl and triazole rings inclined at an angle of only 3.2 (7)°. In the crystal, O—H⋯N hydrogen bonds between the hy­droxy group and the triazole ring in concert with weak N—H⋯S inter­molecular inter­actions between the triazole ring and thione group form chains along [-210] enclosing R 2 2(8) graph-set motifs. A weak intra­molecular C—H⋯S inter­action and inter­molecular π–π inter­actions [centroid–centroid distance = 3.5990 (15) Å] are also observed.
PMCID: PMC4051099  PMID: 24940299
20.  3-(4-Fluoro­benzo­yl)-4-(4-fluoro­phen­yl)-4-hy­droxy-2,6-di­phenyl­cyclo­hexane-1,1-dicarbo­nitrile 
In the title compound, C33H24F2N2O2, the cyclo­hexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80 (9)°, while the planes of the fluoro­phenyl and fluoro­benzoyl rings are inclined to one another by 31.04 (10)°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluoro­phenyl and fluoro­benzoyl rings are 51.64 (10) and 34.31 (10)°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl) group are 57.51 (9) and 85.02 (10)°, respectively. An intra­molecular O—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked via pairs of O—H⋯N hydrogen bonds, forming inversion dimers. The dimers are linked via C—H⋯N and C—H⋯O hydrogen bonds, forming chains along the c-axis direction. C—H⋯F hydrogen bonds link the chains into sheets lying parallel to the bc plane.
PMCID: PMC4051101  PMID: 24940301
21.  Cs5Sn9(OH)·4NH3  
The title compound, penta­caesium nona­stannide hydroxide tetra­ammonia, crystallized from a solution of CsSnBi in liquid ammonia. The Sn9 4− unit forms a monocapped quadratic anti­prism. The hydroxide ion is surrounded by five caesium cations, which form a distorted quadratic pyramidal polyhedron. A three-dimensional network is formed by Cs—Sn [3.8881 (7) Å to 4.5284 (7) Å] and Cs—NH3 [3.276 (7)–3.636 (7) Å] contacts.
PMCID: PMC4051103  PMID: 24940189
22.  Diethyl (E)-2,3-bis­[(E)-(2-methyl-2-phenyl­hydrazin-1-yl­idene)meth­yl]but-2-enedioate 
The complete mol­ecule of the title compound, C24H28N4O4, is generated by crystallographic inversion symmetry. The ethyl side chain is disordered over two sets of sites in a 0.57 (4):0.43 (4) ratio. The dihedral angles between the methyl­idene group and the phenyl ring and ester side chain (major conformation) are 7.61 (8) and 86.95 (8)°, respectively. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming corrugated sheets lying parallel to (010).
PMCID: PMC4051109  PMID: 24940292
23.  2-(2-Methyl­phen­yl)-N-(1,3-thia­zol-2-yl)acetamide 
In the title compound, C12H12N2OS, the dihedral angle between the benzene and thia­zole rings is 83.5 (7)°. The acetamide group is almost coplanar with the thia­zole ring, being twisted from it by 4.2 (9)°. In the crystal, pairs of N—H⋯N hydrogen bonds link mol­ecules into inversion dimers, generating R 2 2[8] loops; the dimers are stacked along [001].
PMCID: PMC4051114  PMID: 24940286
24.  3-Bromo­methyl-4-meth­oxy-2-(2-nitro­phen­yl)-9-phenyl­sulfonyl-9H-carbazole 
In the title compound, C26H19BrN2O5S, the carbazole tricycle is essentially planar, with the largest deviation being 0.126 (3) Å for the C atom connected to the nitro­phenyl group. The carbazole moiety is almost orthogonal to the benzene rings of the adjacent phenyl­sulfonyl and nitro­phenyl groups, making dihedral angles of 85.43 (15) and 88.62 (12)°, respectively. The mol­ecular conformation is stabilized by two C—H⋯O hydrogen bonds involving the sulfone group, which form similar six-membered rings. In the crystal, mol­ecules symmetrically related by a glide plane are linked in C(6) chains parallel to [001] by C—H⋯O hydrogen bonds formed with the participation of the nitro group. The chains are reinforced by additional C—H⋯π inter­actions.
PMCID: PMC4050995  PMID: 24940279
25.  catena-Poly[[lithium-μ2-(di­hydrogen pyrazine-2,3,5,6-tetra­carboxyl­ato)-κ6 O 2,N 1,O 6;O 3,N 4,O 5-lithium-di-μ-aqua-κ4 O:O] 2.5-hydrate] 
The title coordination polymer, {[Li2(C8H2N2O8)(H2O)2]·2.5H2O}n, is built up from mol­ecular ribbons propagating in the c-axis direction of the ortho­rhom­bic unit cell; the ligand bridges two Li+ ions using both its N,O,O′-bonding sites and adjacent Li+ ions are bridged by pairs of water mol­ecules. The coordination geometry of the metal ion is distorted trigonal bipyramidal, with the ligand O atoms in the axial sites. Two of the carboxyl­ate groups of the ligand remain protonated and form short symmetric O—H⋯O hydrogen bonds. In the crystal, the ribbons inter­act via a network of O—H⋯O hydrogen bonds in which coordinating water mol­ecules act as donors and carboxyl­ate O atoms within adjacent ribbons act as acceptors, giving rise to a three-dimensional framework. O—H⋯N inter­actions are also observed. The asymmetric unit contains quarter of the ligand and the complete ligand has 2/m symmetry; the Li+ ion lies on a special position with m.. site symmetry. Both bridging water mol­ecules have m2m site symmetry and both lattice water mol­ecules have m.. site symmetry; one of the latter was modelled with a site occupancy of 0.25.
PMCID: PMC4050999  PMID: 24940214

Results 1-25 (22910)