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In the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S—C
C—O pseudo-torsion angle of 62.6 (2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767 (2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N—HO and N—HS), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the SO distance and the improper S=CC=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed.
C—O pseudo-torsion angle of 62.6 (2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767 (2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N—HO and N—HS), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the SO distance and the improper S=CC=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed.metal-organic compoundsOpen access
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The title compound {systematic name: bis(μ2-dihydrogen 4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)bis[aqua(dihydrogen 4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)nickel(II)] dihydrate}, [Ni2(C4H12NO7P2)4(H2O)2]·2H2O, was synthesiized under hydrothermal conditions. Its structure is isotypic with the CoII analogue. The crystal structure is built up from centrosymmetric dinuclear complex molecules and the structure is reinforced by a net of intermolecular O—HO and N—HO hydrogen bonds. One water molecule is bound to the NiII atom in the octahedral coordination sphere, while the second is part of the intermolecular hydrogen-bond system.
O and N—HO hydrogen bonds. One water molecule is bound to the NiII atom in the octahedral coordination sphere, while the second is part of the intermolecular hydrogen-bond system.metal-organic compoundsOpen access
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The title compound, {[Cd(NCS)2(CH4N2S)2]·2H2O}n, forms a one-dimensional chain parallel to the a axis, caused by the presence of the bridging thiocyanate groups. Two solvent molecules per complex are present in the lattice. The CdII ion is situated on an inversion centre and is coordinated in a distorted octahedral fashion by two N and two S atoms from four thiocyanate ligands and by two S atoms from two thiourea molecules. Weak O—HS, N—HO and N—HN interactions reinforce the structure.
S, N—HO and N—HN interactions reinforce the structure.organic compoundsOpen access
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In the crystal structure of the title compound, C6H13N3S2·1.5H2O, weak N—HS interactions between the zwitterionic molecules are observed, leading to an extensively folded layered arrangement parallel to (100). There are three crystallographically independent water molecules in the asymmetric unit, which are disordered and only half occupied.
S interactions between the zwitterionic molecules are observed, leading to an extensively folded layered arrangement parallel to (100). There are three crystallographically independent water molecules in the asymmetric unit, which are disordered and only half occupied.organic compoundsOpen access
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In the title compound, C17H18N2S, the imidazolidine ring adopts a twisted conformation. In the crystal, molecules are linked by slipped π–π interactions between the benzene rings of neighbouring molecules [centroid-to-centroid distance = 3.903 (2) Å].
organic compoundsOpen access
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The title nitrothiophene compound, C13H9N3O6S2, crystallizes with two independent molecules in the asymmetric unit; the molecular structure of each is stabilized by an intramolecular N—HO hydrogen bond. The two molecules adopt flattened but slightly different conformations, viz. the dihedral angle between the thiophene ring and the essentailly planar 1,2-benzisothiazole fragment (r.m.s. deviations = 0.0227 and 0.0108 Å, respectively) is 15.62 (11)° in one molecule and 5.46 (11)° in the other. In the crystal, molecules are arranged into layers parallel to (-111) with weak Car—HO interactions formed within the layer. N—HO hydrogen bonds also occur. There are π–π stacking interactions between the molecules in neighbouring layers, the distance between the centroids of the 1,2-benzisothiazole benzene rings being 3.8660 (16) Å. Moreover, dipolar S=OC=O interactions with an OC distance of 2.893 (3) Å are observed between the symmetry-independent molecules in different layers. The title compound showed weak inhibition of HLE (human leukocyte elastase).
O hydrogen bond. The two molecules adopt flattened but slightly different conformations, viz. the dihedral angle between the thiophene ring and the essentailly planar 1,2-benzisothiazole fragment (r.m.s. deviations = 0.0227 and 0.0108 Å, respectively) is 15.62 (11)° in one molecule and 5.46 (11)° in the other. In the crystal, molecules are arranged into layers parallel to (-111) with weak Car—HO interactions formed within the layer. N—HO hydrogen bonds also occur. There are π–π stacking interactions between the molecules in neighbouring layers, the distance between the centroids of the 1,2-benzisothiazole benzene rings being 3.8660 (16) Å. Moreover, dipolar S=OC=O interactions with an OC distance of 2.893 (3) Å are observed between the symmetry-independent molecules in different layers. The title compound showed weak inhibition of HLE (human leukocyte elastase).
