Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(1-Phenyl-ethyl)-1,3-thia-zinane-2-thione.

ABSTRACT: In the title mol-ecule, C(12)H(15)NS(2), the 1,3-thia-zinane ring has a half-boat conformation; the C atom at position 5 deviates by 0.715?(2)?Å from the mean plane (P) of the remaining five atoms. Plane P and the phenyl ring form a dihedral angle of 83.62?(3)°. In the crystal structure, weak inter-molecular C-H?S hydrogen bonds link mol-ecules related by translation along the axis a into chains.

SUBMITTER: Yan FF

PROVIDER: S-EPMC2972021 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(1-Phenyl-ethyl)-1,3-thia-zinane-2-thione.

Yan Fu-Feng FF Liang Chong-Jia CJ

Acta crystallographica. Section E, Structure reports online 20091111 Pt 12

In the title mol-ecule, C(12)H(15)NS(2), the 1,3-thia-zinane ring has a half-boat conformation; the C atom at position 5 deviates by 0.715 (2) Å from the mean plane (P) of the remaining five atoms. Plane P and the phenyl ring form a dihedral angle of 83.62 (3)°. In the crystal structure, weak inter-molecular C-H⋯S hydrogen bonds link mol-ecules related by translation along the axis a into chains. ...[more]

PMID: 21578796

Similar Datasets

Ethyl 2-phenyl-5-trifluoro-methyl-1,3-thia-zole-4-carboxyl-ate.

Project description:In the title compound, C(13)H(10)F(3)NO(2)S, the dihedral angle between the thia-zole and phenyl rings is 5.15?(1)°. No inter-molecular hydrogen bonding is observed in the crystal structure.

| S-EPMC2959226 | biostudies-literature

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

{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.

Project description: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].

| S-EPMC2872247 | biostudies-literature

2-Bromo-4-phenyl-1,3-thia-zole.

Project description:In the title mol-ecule, C9H6BrNS, the planes of the 2-bromo-1,3-thia-zole and phenyl rings are inclined at 7.45 (10)° with respect to each other. In the crystal, mol-ecules related by a centre of symmetry are held together via π-π inter-actions, with a short distance of 3.815 (2) Å between the centroids of the five- and six-membered rings. The crystal packing exhibits short inter-molecular S⋯Br contacts of 3.5402 (6) Å.

| S-EPMC3998304 | biostudies-literature

6-(4-Fluoro-pheneth-yl)-7-imino-3-phenyl-2,3,6,7-tetra-hydro-1,3-thia-zolo[4,5-d]pyrimidine-2-thione.

Project description:In the title compound, C(19)H(15)FN(4)S(2), the mean plane of the thia-zolopyrimidine makes a dihedral angle of 77.6 (1)° with the attached phenyl ring. The crystal packing is stabilized by inter-molecular C-H⋯N hydrogen bonds and weak C-H-π stacking inter-actions.

| S-EPMC2971921 | biostudies-literature

1,3-Bis(1-phenyl-eth-yl)imidazolidine-2-thione.

Project description:The complete molecule of the title compound, C(19)H(22)N(2)S, is generated by crystallographic twofold symmetry with the C=S group lying on the rotation axis. The imidazolidine ring adopts a flattened twist conformation. The dihedral angle between the asymmetric part of the imidazolidine-2-thione fragment and the benzene ring is 89.49?(17)°.

| S-EPMC3344125 | biostudies-literature

3,3'-(1-Oxopropane-1,3-di-yl)bis-(1,3-thia-zolidine-2-thione) chloro-benzene hemisolvate.

Project description:The title compound, C9H12N2OS4·0.5C6H5Cl, which contains two 1,3-thia-zolidine-2-thione rings, is a by-product of the synthesis of 3-acryloyl-1,3-thia-zolidine-2-thione. The dihedral angle between these rings is 79.95?(9)°, with both rings displaying a twisted conformation. The twist angle of the amide group is 5.6?(1)°. In the crystal, the molecules are linked into [001] chains by C-H?O interactions. The chloro-benzene solvent mol-ecule was found to show unresolvable disorder about a centre of inversion and its contribution to the scattering was removed with the SQUEEZE option in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3588431 | 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

4-Bromo-5-[(2-bromo-ethyl)-sulfanyl]-1,3-dithiole-2-thione.

Project description:The title compound, C(5)H(4)Br(2)S(4), consists of a statistically planar, 4-bromo-1,3-dithiole-2-thione unit [maximum deviation from the ring plane 0.001?(2)?Å], with a bromo-ethyl-sulfanyl substituent in the 5-position. In the crystal structure, weak inter-molecular S?S [3.438?(15) and 3.522?(15)?Å] and S?Br [3.422?(14) and 3.498?(14)?Å] inter-actions generate a three-dimensional supra-molecular architecture.

| S-EPMC2970213 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data