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{4-Phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]-thio-semicarbazidato}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethylidene]-thio-semi-carbazide}nickel(II) chloride mono-hydrate.

ABSTRACT: In the title compound, [Ni(C(12)H(11)N(4)S(2))(C(12)H(12)N(4)S(2))]Cl·H(2)O, the Ni(II) ion is chelated by two 2-acetyl-thia-zole-3-phenyl-thio-semicarbazone ligands, forming a distorted octa-hedral complex. The metal ion is coordinated via the thia-zole nitro-gen, imine nitro-gen and thione sulfur atoms from each thio-semicarbazone ligand, and two coordinating units lie almost perpendicular to each other give dihedral angle = 81.89 (1)°]. One thio-semicarbazone unit is found to bind a chloride anion through two hydrogen bonds, while the other is linked with the disordered crystal water molecule. Two mol-ecules are connected to each other through an inter-molecular N-H⋯S inter-action, forming a centrosymmetric dimer. Dimers are linked into sheets by π-π stacking of two phenyl rings [shortest C⋯C distance = 4.041 (3) Å].

SUBMITTER: Venkatraman R

PROVIDER: S-EPMC2872247 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Iodido{4-phenyl-1-[1-(1,3-thia-zol-2-yl-κN)ethyl-idene]thio-semicarbazidato-κN',S}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]thio-semicarbazide-κS}mercury(II).

Project description:In the title compound, [Hg(C(12)H(11)N(4)S(2))I(C(12)H(12)N(4)S(2))], the Hg atom is in a distorted square-pyramidal coordination, defined by the iodide ligand, by the S atom of the neutral ligand in the apical position, and by the N atom of the thia-zole ring, the thio-ureido N and the S atom of the deprotonated ligand. The deprotonated ligand intra-molecularly hydrogen bonds to the thia-zole ring N atom, while the deprotonated ligand forms an inter-molecular hydrogen bond to the thiol-ate S atom. The deprotonation of the tridentate ligand and its coordination to Hg via the S atom strikingly affects the C-S bond lengths. In the free ligand, the C-S bond distance is 1.685 (7) Å, whereas it is 1.749 (7) Å in the deprotonated ligand. Similarly, the Hg-S bond distance is slightly longer to the neutral ligand [2.6682 (18) Å] than to the deprotonated ligand [2.5202 (19) Å]. The Hg-I distance is 2.7505 (8) Å.

| S-EPMC3120629 | biostudies-literature

Iodido{4-phenyl-1-[1-(1,3-thia-zol-2-yl-κN)ethyl-idene]thio-semicarbazidato-κ(2) N',S}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]thio-semicarbazide-κS}cadmium(II).

Project description:In the title complex, [Cd(C12H11N4S2)I(C12H12N4S2)], the Cd(II) ion is penta-coordinated by two thio-semicarbazone ligands (one neutral and the other anionic) and one iodide ion in a distorted square pyramidal (τ = 0.35) geometry. The central ion is coordinated by the thia-zole N atom, the thio-ureido N and the S atom of the deprotonated thio-semicarbazone ligand. The other ligand is linked with the central ion through the C=S group. The deprotonated ligand intra-molecularly hydrogen bonds to the thia-zole ring N atom, while the ligand forms an inter-molecular hydrogen bond to the thiol-ate S atom of the second ligand. The deprotonation of the tridentate ligand and its coordination to the Cd(II) ion via the S atom strikingly affects the C-S bond lengths. The C-S bond lengths in the neutral and deprotonated ligands in the metal complex are 1.709 (3) and 1.748 (2) Å, respectively, whereas it is 1.671 (3) Å in the free ligand. In the metal complex, the Cd-S distances are 2.6449 (6) and 2.5510 (6) Å. The Cd-I bond length is 2.7860 (2) Å.

| S-EPMC3647796 | biostudies-literature

Chloridodiphen-yl{[1-(1,3-thia-zol-2-yl-?N)ethyl-idene]-4-phenyl-thio-semicarbazidato-?N,S}tin(IV) methanol monosolvate.

Project description:The title compound, [Sn(C(6)H(5))(2)(C(12)H(11)N(4)S(2))Cl]·CH(4)O, is formed during the reaction between 2-acetyl-thia-zole 4-phenyl-thio-semicarbazone (Hacthptsc) and diphenyl-tin(IV) dichloride in methanol. In the crystal structure, the Sn atom exhibits an octa-hedral geometry with the [N(2)S] anionic tridentate thio-semicarbazone ligand having chloride trans to the central N and the two phenyl groups trans to each other. The Sn-Cl distance is 2.5929?(6), Sn-S is 2.4896?(6) and Sn-N to the central N is 2.3220?(16)?Å. The MeOH mol-ecules link the Sn complexes into one-dimensional chains via N-H?O and O-H?Cl hydrogen bonds.

| S-EPMC3201461 | biostudies-literature

Phenyl N-(1,3-thia-zol-2-yl)carbamate.

Project description:In the title compound, C(10)H(8)N(2)O(2)S, the planes of the aromatic rings are oriented at a dihedral angle of 66.69?(3)°. In the crystal structure, inter-molecular N-H?N and C-H?O inter-actions link the mol-ecules into a two-dimensional network, forming R(2) (2)(8) ring motifs. ?-? contacts between the thia-zole rings [centroid-centroid distance = 3.535?(1)?Å] may further stabilize the structure. A weak C-H?? inter-action is also found.

| S-EPMC2969196 | biostudies-literature

N-(1,3-Thia-zol-2-yl)-N'-[(thio-phen-2-yl)carbon-yl]thio-urea hemihydrate.

Project description:The title compound, C9H7N3OS3·0.5H2O, crystallizes with two independent but similar mol-ecules in the asymmetric unit, both of which are linked by a water mol-ecule through O-H⋯N hydrogen bonds. In addition the water O atom is further linked by N-H⋯O hydrogen bonds to two additional main mol-ecules, forming a tetra-meric unit. These tetra-meric units then form infinite ribbons parallel to the ac plane.The dihedral angle between the thio-phenoyl and thia-zolyl rings is 12.15 (10) and 21.69 (11)° in mol-ecules A and B, respectively. The central thio-urea core makes dihedral angles of 5.77 (11) and 8.61 (9)°, respectively, with the thio--phen-oyl and thia-zolyl rings in mol-ecule A and 8.41 (10) and 13.43 (12)° in mol-ecule B. Each mol-ecule adopts a trans-cis geometry with respect to the position of thio-phenoyl and thia-zole groups relative to the S atom across the thio-urea C-N bonds. This geometry is stabilized by intra-molecular N-H⋯O hydrogen bonds.

| S-EPMC3588839 | biostudies-literature

4-[(1,3-Thia-zol-2-yl)sulfamo-yl]phenyl 2,2,2-trifluoro-acetate.

Project description:In the title compound, C(11)H(7)F(3)N(2)O(4)S(2), the 1,3-thia-zol-2-amine residue is almost perpendicular to the central benzene ring [dihedral angle = 84.3 (2)°]. There is a small twist between the benzene ring and the ester group [C-O-C-C torsion angle = 9.8 (6)°]. Thus, the mol-ecule has an L-shape. Inversion-related dimers are connected in the crystal packing by pairs of N-H⋯N hydrogen bonds formed between the amine H and thia-zole N atom via eight-membered {⋯HNCN}(2) synthons.

| S-EPMC3344099 | biostudies-literature

Polymorphism of bis-(1,3-benzo-thia-zol-2-yl) tri-thio-carbonate.

Project description:The polymorphism of the title compound, C15H8N2S5, is reported, in which the (syn,syn) and (syn,anti) conformers simultaneously crystallized from a chloro-form solution. The complete mol-ecule of the (syn,syn) form is generated by a crystallographic twofold axis. The geometries of both conformers are compared in detail, revealing no significant differences in bond lengths, despite different bond angles because of the conformational changes. Analysis of the inter-molecular inter-actions, aided by Hirshfeld surfaces, shows distinctive S⋯S and S⋯N contacts only for the (syn,anti) conformer. Aromatic π-π-stacking inter-actions are found for both conformers, which occur for the (syn,anti) conformer between pairs of mol-ecules, but are continuous stacks in the (syn,syn) conformer. Non merohedral twinning was found for the crystal of the (syn,anti) conformer used for data collection.

| S-EPMC7336794 | biostudies-literature

S-1,3-Benzothia-zol-2-yl (2Z)-2-(2-amino-1,3-thia-zol-4-yl)-2-(methoxy-imino)-ethane-thio-ate.

Project description:The title compound, C(13)H(10)N(4)O(2)S(3), is an acyl-ating agent which belongs to the thia-zole class of organic compounds. The dihedral angle between the benzene and thiazole rings, which are fused to each other, is 1.2 (2)° so the overall benzothiazole system is almost planar. Inter-molecular N-H⋯N inter-actions and weak C-H⋯O inter-actions between symmetry-related mol-ecules stabilize the crystal structure, forming three different ring motifs [R(2) (2)(8), R(2) (2)(10) and R(2) (2)(16)] in three dimensions.

| S-EPMC2977499 | biostudies-literature

(E)-Methyl 1,3-thia-zol-2-yl ketone 2,4-dinitro-phenyl-hydrazone.

Project description:Crystals of the title compound, C(11)H(9)N(5)O(4)S, were obtained from a condensation reaction of 2,4-dinitro-phenyl-hydrazine and methyl 1,3-thia-zol-2-yl ketone. Excluding two methyl H atoms, the mol-ecule displays a planar structure, the dihedral angle between the terminal thia-zole and benzene rings being 1.82 (8)°. The imino group links with adjacent nitro and thia-zole groups by intra-molecular bifurcated hydrogen bonding. The centroid-centroid separation of 3.7273 (11) Å between nearly parallel benzene and thia-zole rings of adjacent mol-ecules indicates the existence of π-π stacking in the crystal structure. Weak inter-molecular C-H⋯O hydrogen bonding is also observed.

| S-EPMC2961542 | biostudies-literature

1-(5-Bromo-4-phenyl-1,3-thia-zol-2-yl)pyrrolidin-2-one.

Project description:The asymmetric unit of the title compound, C(13)H(11)BrN(2)OS, consists of two crystallographically independent mol-ecules (A and B). In each mol-ecule, the pyrrolidine ring adopts an envelope conformation with a methyl-ene C atom as the flap atom. In mol-ecule A, the central thia-zole ring makes a dihedral angle of 36.69?(11)° with the adjacent phenyl ring, whereas the corresponding angle is 36.85?(12)° in mol-ecule B. The pyrrolidine ring is slightly twisted from the thia-zole ring, with C-N-C-N torsion angles of 4.8?(3) and 3.0?(4)° in mol-ecules A and B, respectively. In the crystal, C-H?? and ?-? [centroid-to-centroid distance = 3.7539?(14)?Å] inter-actions are observed. The crystal studied was a pseudo-merohedral twin with twin law (-100 0-10 101) and a refined component ratio of 0.7188?(5):0.2812?(5).

| S-EPMC3379326 | biostudies-literature

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