In the title compound, C26H24N2O2, the benzimidazole ring system is almost planar [maximum displacement = 0.025 (1) Å] and makes dihedral angles of 80.48 (5) and 41.57 (5)° with the benzene rings, which are inclined to one another by 65.33 (6)°. In the crystal, molecules are linked via C—H⋯π and weak π–π interactions [centroid–centroid distance = 3.8070 (7) Å and interplanar distance = 3.6160 (5) Å].
doi:10.1107/S160053681204559X
PMCID: PMC3588921
PMID: 23476157
The title compound C8H15N3S has two molecules in the asymmetric unit in which cis–trans isomerism is exhibited around the N(NH)C=S bonds. The cyclohexyl rings in both molecules adopt a chair conformation. In the crystal, N—H⋯S hydrogen bonding produces dimers, which are interconnected through further N—H⋯S hydrogen bonds, forming chains along the b-axis direction.
doi:10.1107/S1600536812042018
PMCID: PMC3515211
PMID: 23284431
The title compound, C17H16N2O3, has an E conformation about the azobenzene (–N=N–) linkage. The benzene rings are twisted slightly with respect to each other [6.79 (9)°], while the dihedral angle between the plane through the carboxy group and the attached benzene ring is 3.2 (2)°. In the crystal, molecules are oriented with the carboxy groups head-to-head, forming O—H⋯O hydrogen-bonded inversion dimers. These dimers are connected by C—H⋯O hydrogen-bonds into layers lying parallel to the (013) plane.
doi:10.1107/S1600536812038718
PMCID: PMC3470328
PMID: 23125741
The asymmetric unit of the title compound, C14H20Br2O2, contains one half-molecule located on an inversion centre. The molecule is essentially planar, with a maximum deviation from the best plane of the non-H atoms of 0.054 (2) Å for the O atoms. The butoxy group adopts a fully extended all-trans conformation. In the crystal, molecules are connected via C—Br⋯O halogen bonds [Br⋯O = 3.2393 (19) Å] into a two-dimensional corrugated network in the bc plane.
doi:10.1107/S1600536812033338
PMCID: PMC3435705
PMID: 22969576
The ZnII atom in the title compound, [Zn(C6H12NOS2)Cl(C10H8N2)], is coordinated by a chelating N-2-hydroxyethyl-N-isopropyldithiocarbamate ligand, a 2,2′-bipyridine ligand and a Cl atom. The resulting ClN2S2 donor set defines a distorted square-pyramidal coordination geometry. Helical supramolecular chains sustained by O—H⋯S hydrogen bonds and propagating along the b axis feature in the crystal packing. A three-dimensional architecture is stabilized by C—H⋯O, C—H⋯S and C—H⋯Cl interactions.
doi:10.1107/S1600536812027626
PMCID: PMC3393212
PMID: 22807780
The asymmetric unit of the title compound, C26H34O2S2, comprises one half-molecule located on an inversion centre. The thiophene groups are twisted relative to the benzene ring, making a dihedral angle of 5.30 (7)°, and the n-hexyl groups are in a fully extended conformation. In the crystal, there are short C—H⋯π contacts involving the thiophene groups.
doi:10.1107/S160053681202404X
PMCID: PMC3393253
PMID: 22807810
The asymmetric unit of the title compound, [Ni(C15H14N3S2)2], consists of two independent molecules with similar configurations. Each Ni2+ cation is coordinated in a cis-mode by two tridentate N,N′,S-chelating Schiff base ligands, creating a distorted octahedron [the smallest angle being 77.57 (7)° and the widest being 168.97 (7)° for one molecule, and 78.04 (7) and 167.55 (7)° for the second molecule]. The dihedral angle between the mean coordination planes of the two ligands is 86.76 (7)° for one and 89.99 (7)° for the second molecule. π–π interactions between neighbouring pyridine rings with plane-to-plane distances of 3.540 (1) and 3.704 (1) Å are observed.
doi:10.1107/S1600536812017333
PMCID: PMC3344386
PMID: 22590148
The title compound, [Zn(C15H14N3S2)2], contains two chemically equivalent Schiff base anions that are coordinated to the ZnII ion as tridentate N,N′,S-chelating ligands, creating a distorted octahedral environment [the smallest angle being 75.40 (6)° and the widest angle being 162.87 (6)°], with the two S atoms in cis positions. The dihedral angle between the mean planes of the two coordinating ligands is 85.65 (5)°. Weak C—H⋯S hydrogen bonds are also observed.
doi:10.1107/S1600536812013529
PMCID: PMC3344295
PMID: 22590061
The title compound congestiflorone, C28H32O4, which was isolated from the stem bark of Mesua congestiflora, consists of a benzophenone skeleton with two attached pyran rings to which a cyclohexane ring and a C6 side chain are bonded. The benzene ring is significantly distorted from planarity (r.m.s. deviation = 0.0007 Å) due to the constraints imposed by junctions with the two pyran rings. The cyclohexane ring is in a chair conformation, one pyran ring is in a boat conformation, while the other is a distorted chair. The phenyl and benzene rings make a dihedral angle of 55.85 (9)°. An intramolecular O—H⋯O hydrogen bond is observed. In the crystal, molecules are linked via C—H⋯O interactions.
doi:10.1107/S1600536812010756
PMCID: PMC3344045
PMID: 22589954
In the title compound, [Zn(C20H16N3S2)2]·CH3CN, two different Schiff base moieties coordinate to the central ZnII ion as tridentate N,N′,S-chelating ligands, creating a distorted octahedral environment [the smallest angle being 73.24 (6)° and the widest angle being 155.73 (7)°], with the two S atoms in cis positions. The dihedral angle between the mean planes of the two coordinating ligands is 83.65 (5)°. The crystal packing is consolidated by weak C—H⋯N hydrogen-bonding interactions.
doi:10.1107/S1600536812009592
PMCID: PMC3343804
PMID: 22589778
The structure of the title compound, [Ni(C15H14N3S2)2]·H2O, has one molecule in the asymmetric unit, along with a solvent water molecule. The two different Schiff base moieties coordinate to the central NiII ion as tridentate N,N′,S-chelating ligands, creating a six-coordinate distorted octahedral environment [the smallest angle being 77.43 (7)° and the widest angle being 169.99 (7)°]. The mean planes of the two ligands are nearly orthogonal to each other with an angle of 89.53 (6)°. The packing of the complex is supported by O—H⋯N and O—H⋯S hydrogen bonding between the solvent water molecule and the uncoordinated N and S atoms of neighbouring ligands.
doi:10.1107/S1600536812006952
PMCID: PMC3297266
PMID: 22412456
The title compound, [Sn(C4H9)2(C9H10NS2)2], features a tetrahedrally coordinated SnIV atom; the dithiocarbamate ligands coordinate in a monodentate fashion, accompanied by two n-butyl chains. The non-coordinating thione S atoms are each proximate to the SnIV atom [3.0136 (7) and 2.9865 (8) Å], giving rise to distortions from the ideal geometry as evident in the wide C—Sn—C bond angle of 139.06 (12) °. In the crystal, C—H⋯S interactions lead to the formation of a linear supramolecular chain along the b axis. The chains are aligned into layers by C—H⋯π interactions, and the layers stack along [001]. One of the ethyl groups is statistically disordered over two sets of sites.
doi:10.1107/S160053681105392X
PMCID: PMC3254340
PMID: 22259373
In the title compound, C12H14N2OS, the pyrrolidine ring adopts an envelope conformation with the C atom at the 3-position as the flap and makes a dihedral angle of 65.80 (9)° with the benzene ring. In the crystal, N—H⋯O hydrogen bonds join c-glide related molecules into chains extended along [001] that are further connected into (100) layers via C—H⋯O interactions.
doi:10.1107/S1600536811053694
PMCID: PMC3254535
PMID: 22259482
The title compound, [Sn(C6H5)3(C9H10NS2)], has two independent molecules in the asymmetric unit and each features a tetrahedrally coordinated SnIV atom as the dithiocarbamate ligand coordinates in a monodentate fashion. As the non-coordinating thione S atom is proximate to the Sn atom [Sn⋯S(thione) = 3.1477 (6) and 2.9970 (5) Å for the independent molecules], distortions from the ideal geometry are evident [the widest angle being 120.48 (5)°]. The most notable feature of the crystal packing is the formation of C—H⋯π interactions that lead to the formation of supramolecular layers parallel to (2).
doi:10.1107/S1600536811053591
PMCID: PMC3254327
PMID: 22259360
In the title compound, C11H12N4S, the thiophene ring is roughly planar, with a maximum deviation of 0.012 (1) Å for the S atom, and makes a dihedral angle of 7.89 (8)° with the mean plane of the piperidine ring, which is in a chair conformation. The crystal packing is stabilized by pairs of centrosymmetric intermolecular N—H⋯N hydrogen bonds, which results in the formation of a step-wise chain parallel to [10].
doi:10.1107/S1600536811052950
PMCID: PMC3254482
PMID: 22259424
In the title compound, C13H18N2O2S, the 4-methoxybenzoyl fragment is approximately planar [maximum deviation = 0.057 (2) Å] and twisted relative to the thioamide fragment, forming a dihedral angle of 86.62 (6)°. The two Csp
2—Nsp
2 bonds in the thiourea unit differ significantly in length [1.327 (2) and 1.431 (2) Å]. In the crystal, N—H⋯O hydrogen bonds link the molecules into chains parallel to [010].
doi:10.1107/S1600536811049208
PMCID: PMC3239051
PMID: 22199899
In the title compound, C9H12N4O, the piperidine ring adopts a chair conformation and makes a dihedral angle of 42.49 (11)° with the approximately planar pyrazole moiety [maximum deviation = 0.038 (2) Å]. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds and a weak C—H⋯O interaction link the molecules into sheets lying parallel to (110).
doi:10.1107/S1600536811047714
PMCID: PMC3238968
PMID: 22199817
The title dammarane triterpenoid, C30H50O4, assigned the name chrysura, was isolated from an ethyl acetate extract of Walsura chrysogyne leaves (Meliaceae). It has 20S*,24S* relative stereochemistry and an oxepanone ring with two methyl groups at position 4. The two cyclohexane rings adopt chair conformations. The cyclopentane and tetrahydrofuran rings have envelope conformations; their mean planes make a dihedral angle of 13.1 (3)°, indicating that the rings are only slightly tilted with respect to each other. There is an intramolecular C—H⋯O hydrogen bond in the molecule, which forms S(6) and S(7) ring motifs. In the crystal, molecules are linked via O—H⋯O and C—H⋯O hydrogen bonds, forming chains propagating along [001] which stack along the b-axis direction.
doi:10.1107/S1600536811047337
PMCID: PMC3238949
PMID: 22199798
The title molecule, C22H22Br4O2S2, is centrosymmetric with an inversion centre located at the centre of the benzene ring. The 3,5-dibromothiophene groups are twisted relative to the benzene ring, making a dihedral angle of 41.43 (9)°.
doi:10.1107/S1600536811045235
PMCID: PMC3238851
PMID: 22199704
In the title compound, C19H29NO, the C—C and C—N bond distances of the benzonitrile group are 1.445 (2) and 1.157 (2) Å, respectively. The aliphatic fragment adopts a bent zigzag arangement which differs from the planar zigzag arrangement normally observed in n-alkanes or long-chain alkylbenzenes. In the crystal, inversion dimers linked by pairs of C—H⋯O hydrogen bonds occur. A C—H⋯N interaction also occurs. In the crystal, molecules are packed with the nitrile and aliphatic groups oriented in a head-to-tail fashion involving, forming a ripple-like motif along the a axis.
doi:10.1107/S1600536811041602
PMCID: PMC3247400
PMID: 22220018
The title compound [systematic name: 5,10-dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6(2H)-one], C23H22O5, isolated from the stem bark of Calophyllum soulattri, consists of four six-membered rings and a 2-methylbut-3-en-2-yl side chain. The tricyclic xanthone ring system is almost planar [maximum deviation = 0.093 (2) Å], whereas the pyranoid ring is in a distorted boat conformation. The 2-methylbut-3-en-2-yl side chain is in a synperiplanar conformation. There are two intramolecular O—H⋯O hydrogen bonds. In the crystal, molecules are linked by C—H⋯O interactions, forming a zigzag chain propagating in [010].
doi:10.1107/S1600536811036294
PMCID: PMC3201296
PMID: 22064829
In the structure of the title compound, C20H24N2S2, the central CN2S2 atoms are planar (r.m.s. deviation = 0.0205 Å) but both benzene rings are twisted out of this plane forming dihedral angles of 23.03 (6) and 84.75 (4)° (tolyl); the n-butyl group occupies a position normal to the plane [N—C—C—C torsion angle = −84.33 (16)°]. The conformation of the imine bond [1.2888 (18) Å] is E. The syn arrangement of the thione S and amino H atoms enables the formation of N—H⋯S hydrogen bonds between centrosymmetrically related molecules. These lead to eight-membered {⋯HNC=S}2 synthons which are further stabilized by proximate C—H⋯S interactions. The resulting dimeric aggregates are connected into a supramolecular chain along the c axis by C—H⋯π(tolyl) interactions.
doi:10.1107/S1600536811016965
PMCID: PMC3120291
PMID: 21754762
The ZnII atom in the title compound, [Zn(C5H10NS2)2(C12H8N2)], exists in a distorted cis-octahedral N2S4 donor set defined by two chelating dithiocarbamate anions as well as a 1,10-phenanthroline ligand. Each of the ligands coordinates in a symmetric mode. The crystal packing is stabilized by weak C—H⋯S, C—H⋯π(ZnS2C) and π–π [ring centroid distance between centrosymmetrically related pyridyl rings = 3.5955 (13) Å] interactions.
doi:10.1107/S1600536811012499
PMCID: PMC3089284
PMID: 21754288
The title compound, [Sn(C6H5)3(C11H14NS2)], features a tetrahedrally coordinated Sn atom, as the dithiocarbamate ligand coordinates in a monodentate fashion. Due to the proximity of the non-coordinating thione S atom, distortions from ideal tetrahedral geometry about the metal atom are evident with the widest C—Sn—S angle being 117.26 (5)°. In the crystal, molecules are linked by C—H⋯S interactions, which generate helical supramolecular chains along the b axis.
doi:10.1107/S1600536811012426
PMCID: PMC3089335
PMID: 21754289
The CdII atom in the title compound, [Cd(C5H10NS2)2(C10H8N2)], exists in an N2S4 donor set defined by two chelating dithiocarbamate anions as well as a 2,2′-bipyridine ligand. The coordination geometry approximates a trigonal prism. The crystal packing features weak C—H⋯S interactions, leading to linear supramolecular chains along the a axis. The primary connections between these are by π–π stacking interactions [ring centroid distance between centrosymmetrically related pyridyl rings = 3.7455 (10) Å]. Overall, the crystal structure may be described as comprising double layers of molecules that stack along the b axis.
doi:10.1107/S1600536811012414
PMCID: PMC3089361
PMID: 21754287