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1.  1-[4-(Prop-2-en-1-yl­oxy)benz­yl]-2-[4-(prop-2-en-1-yl­oxy)phen­yl]-1H-benzimidazole 
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
2.  2-Cyclo­hexyl­idene-N-methyl­hydrazine­carbothio­amide 
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
3.  4-{(E)-2-[4-(But-3-en-1-yl­oxy)phen­yl]diazen-1-yl}benzoic acid 
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
4.  1,4-Dibromo-2,5-dibut­oxy­benzene 
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
5.  (Bipyridine-κ2 N,N′)chlorido[N-(2-hydroxy­ethyl)-N-isopropyl­dithio­carbamato-κ2 S,S′]zinc(II) 
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
6.  2,2′-[2,5-Bis(hex­yloxy)-1,4-phenyl­ene]dithio­phene 
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
7.  Bis{S-benzyl 3-[(6-methyl­pyridin-2-yl)methyl­idene]dithio­carbazato}nickel(II) 
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
8.  {S-Benzyl 3-[(6-methyl­pyridin-2-yl-κN)methyl­idene]dithio­carbazato-κ2 N 3,S}zinc 
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
9.  rac-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-hexahydro-6H-1,9-epoxybenzo[c]chromen-4-yl](phenyl)methanone 
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
10.  Bis{S-benzyl 3-[(phen­yl)(pyridin-2-yl)methyl­idene]dithio­carbazato}zinc acetonitrile monosolvate 
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
11.  {S-Benzyl 3-[(6-methyl­pyridin-2-yl)­methyl­idene]dithio­carbazato}nickel(II) monohydrate 
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
12.  Di-n-butyl­bis­(N-ethyl-N-phenyl­dithio­carbamato-κS)tin(IV) 
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
13.  N-(Pyrrolidin-1-ylcarbothio­yl)benzamide 
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
14.  (N-Ethyl-N-phenyl­dithio­carbamato-κS)triphenyl­tin(IV) 
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
15.  3-Amino-5-(piperidin-1-yl)thio­phene-2,4-dicarbonitrile 
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
16.  1,1-Diethyl-3-(4-meth­oxy­benzo­yl)thio­urea 
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
17.  3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile 
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
18.  (20S*,24S*)-25-Hy­droxy-20,24-ep­oxy-A-homo-4-oxadammaran-3-one (Chrysura) isolated from the leaves of Walsura chrysogyne  
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
19.  3,5-Dibromo-2-[2,5-dibut­oxy-4-(3,5-dibromo­thio­phen-2-yl)phen­yl]thio­phene 
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
20.  4-(Dodec­yloxy)benzonitrile 
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
21.  Caloxanthone C: a pyran­oxanthone from the stem bark of Calophyllum soulattri  
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
22.  (E)-[({[(3-Methyl­phen­yl)meth­yl]sulfan­yl}methane­thio­yl)amino](1-phenyl­pentyl­idene)amine 
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
23.  Bis(N-isopropyl-N-methyl­dithio­carbamato-κ2 S,S′)(1,10-phenanthroline-κ2 N,N′)zinc 
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
24.  (N-Butyl-N-phenyl­dithio­carbamato-κS)triphenyl­tin(IV) 
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
25.  (2,2′-Bipyridine-κ2 N,N′)bis­(N-isopropyl-N-methyl­dithio­carbamato-κ2 S,S′)cadmium 
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

Results 1-25 (33)