Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Poly[aqua-[?-4-(4-chloro-phen-yl)-2-thioxo-2,3-dihydro-thia-zol-3-olato]-sodium(I)].

ABSTRACT: The packing of the title compound, [Na(C(9)H(5)ClNOS(2))(H(2)O)](n), in the crystal structure occurs by pairwise attachment of +sc- and -sc-arranged 4-(4-chloro-phen-yl)-2-thioxo-2,3-dihydro-thia-zol-3-olate subunits via S to sodium. Water mol-ecules that are bound in the axial position of the distorted octa-hedral coordination octahedron give rise to a stereogenic center at sodium.

SUBMITTER: Hartung J

PROVIDER: S-EPMC2960372 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Poly[aqua-[μ-4-(4-chloro-phen-yl)-2-thioxo-2,3-dihydro-thia-zol-3-olato]-sodium(I)].

Hartung Jens J Bachmann Janina J Svoboda Ingrid I Fuess Hartmut H

Acta crystallographica. Section E, Structure reports online 20080104 Pt 2

The packing of the title compound, [Na(C(9)H(5)ClNOS(2))(H(2)O)](n), in the crystal structure occurs by pairwise attachment of +sc- and -sc-arranged 4-(4-chloro-phen-yl)-2-thioxo-2,3-dihydro-thia-zol-3-olate subunits via S to sodium. Water mol-ecules that are bound in the axial position of the distorted octa-hedral coordination octahedron give rise to a stereogenic center at sodium. ...[more]

PMID: 21201275

Similar Datasets

(Z)-N-[3-(2-Methoxy-phen-yl)-4-phenyl-2,3-dihydro-thia-zol-2-yl-idene]-2-methyl-benzamide.

Project description:In the title mol-ecule, C(24)H(20)N(2)O(2)S, the thia-zole and amide groups are essentially coplanar. The thia-zole ring forms dihedral angles of 61.62?(4) and 26.75?(5)° with the benzene rings of the methoxy-phenyl and methyl-phenyl groups, respectively, and 33.69?(6)° with the phenyl ring. The crystal packing is stabilized by inter-molecular C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC2915024 | biostudies-literature

(Z)-N-[3-(2-Methoxy-phen-yl)-4-phenyl-2,3-dihydro-thia-zol-2-yl-idene]-4-methyl-benzamide.

Project description:Geometric parameters of the title compound, C(24)H(20)N(2)O(2)S, are in the usual ranges. The central heterocycle makes dihedral angles of 41.29?(4) and 72.94?(5)° with the phenyl ring and the methoxy-phenyl ring, respectively.

| S-EPMC2915025 | biostudies-literature

Crystal structure of (Z)-3-{3-(4-chloro-phen-yl)-2-[(4-chloro-phen-yl)imino]-2,3-di-hydro-thia-zol-4-yl}-2H-chromen-2-one.

Project description:In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia-zole ring is almost planar, with an r.m.s. deviation of 0.0022 Å, and makes a dihedral angle of 58.52 (7)° with the chromene ring system. The chromene ring system is inclined at angles of 58.3 (1) and 55.39 (9)° with respect to the two chloro-phenyl rings. The two chloro-phenyl rings show significant deviation from coplanarity, with a dihedral angle between them of 47.69 (8)°. The crystal structure features C-H⋯Cl inter-actions extending in (100) and propagating along the a-axis direction and weak π-π inter-actions [centroid-centroid separation = 3.867 (2) Å].

| S-EPMC4257461 | biostudies-literature

2-(4-Chloro-phen-yl)-N-(1,3-thia-zol-2-yl)acetamide.

Project description:In the title compound, C(11)H(9)ClN(2)OS, the thia-zole ring is nearly planar (r.m.s. deviation = 0.003?Å) and forms a dihedral angle of 64.18?(7)° with the bezene ring. In the crystal, inversion dimers linked by pairs of N-H?N(t) (t = thia-zole) hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC3435701 | biostudies-literature

(2-(Benzo[d]thia-zol-2yl-meth-oxy)-5-chloro-phen-yl)(phen-yl)methanone.

Project description:In the title compound, C(21)H(14)ClNO(2)S, the dihedral angle between the benzothia-zole and diphenyl methanone groups is 68.6?(2)°. The crystal structure consists of dimeric units generated by C-H?N bonds, further linked by C-H?O bonds and C-H?? and ?-? inter-actions [centroid-centroiddistance = 3.856?(2)?Å], which lead to a criss-cross assembly parallel to (001).

| S-EPMC3515230 | biostudies-literature

{2-[(1,3-Benzo-thia-zol-2-yl)meth-oxy]-5-chloro-phen-yl}(4-chloro-phen-yl)methan-one.

Project description:In the title compound, C21H13Cl2NO2S, the benzo-thia-zole ring makes dihedral angles of 0.94?(1) and 70.65?(5)° with the 4-chloro-phenyl-methanone unit and the 5-chloro-phenyl ring, respectively. The dihedral angle between the 4-chloro-phenyl-methanone unit and the 5-chloro-phenyl ring is 66.20?(5)°. The crystal structure consists of dimeric units generated by C-H?N hydrogen bonds, further linked by C-H?O and C-H?? inter-actions, leading to a three-dimensional network.

| S-EPMC3770393 | biostudies-literature

2-(4-Fluoro-phen-yl)-N-{4-[6-(4-fluoro-phen-yl)-2,3-dihydro-imidazo[2,1-b][1,3]thia-zol-5-yl]pyridin-2-yl}acetamide.

Project description:In the crystal structure of the title compound, C(24)H(18)F(2)N(4)OS, the imidazole system makes dihedral angles of 34.3?(1) and 43.9?(1)°, respectively, with the directly attached 4-fluoro-phenyl and pyridine rings. The crystal structure is stabilized by inter-molecular N-H?N hydrogen bonding and by an intra-molecular C-H?O hydrogen inter-action. The F atom of the 2-(4-fluoro-phen-yl) group is disordered over two positions with site-occupancy factors of 0.75 and 0.25.

| S-EPMC2979114 | biostudies-literature

(2-Anilino-4-methyl-thia-zol-5-yl)(4-chloro-phen-yl)methanone.

Project description:The title compound, C(17)H(13)ClN(2)OS, crystallizes with three independent mol-ecules (A, B and C) in the asymmetric unit which differ slightly in their conformations. In mol-ecule A, the thiazole ring makes dihedral angles of 27.44?(14) and 66.05?(6)° with the phenyl and chloro-benzene rings. In mol-ecule B, the respective angles are 29.09?(10) and 47.63?(9)°, while values of 25.67?(11) and 51.01?(7)° are observed in mol-ecule C. In the crystal, N-H?N and N-H?O hydrogen bonds generate a three-dimensional network structure.

| S-EPMC3254502 | biostudies-literature

Ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothia-zol-3-yl)acetate.

Project description:In the mol-ecule of the title compound, C(11)H(10)ClNO(3)S, the benzene and thia-zole rings are oriented at a dihedral angle of 1.25 (3)°. Intra-molecular C-H⋯O and C-H⋯Cl inter-actions result in the formation of two five-membered rings which both adopt envelope conformations.

| S-EPMC2969022 | biostudies-literature

2-(2-Chloro-phen-yl)-2,3-dihydro-quinazolin-4(1H)-one.

Project description:The title compound, C(14)H(11)ClN(2)O, was synthesized by the reaction of 2-chloro-benzaldehyde and 2-amino-benzamide in an ionic liquid. The pyrimidine ring adopts a skew-boat conformation and the two benzene rings make a dihedral angle of 87.1?(1)°. In the crystal, N-H?O and C-H?N hydrogen bonding links the mol-ecules along b.

| S-EPMC2970036 | 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