Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-[(2S)-2-(4-Bromo-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide.

ABSTRACT: In the title compound, C(15)H(12)BrN(3)O(2)S, the dihedral angle between the pyridine and benzene rings is 73.17?(19)°. The five-membered 1,3-thia-zolidine ring has an envelope conformation, with the S atom displaced by 0.196?(1)?Å from the mean plane of the four other ring atoms. An intra-molecular C-H?N inter-action occurs. The crystal structure is stabil-ized by inter-molecular N-H?O and C-H?O hydrogen bonds and C-H?? inter-actions. In addition, a weak ?-? stacking inter-action is also observed between the 1,3-thia-zolidine and pyridine rings [centroid-centroid distance = 3.805?(2)?Å].

SUBMITTER: Akkurt M

PROVIDER: S-EPMC3006680 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-[(2S)-2-(4-Bromo-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide.

Akkurt Mehmet M Celik Ismail I Demir Hale H Ozkırımlı Sumru S Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20100618 Pt 7

In the title compound, C(15)H(12)BrN(3)O(2)S, the dihedral angle between the pyridine and benzene rings is 73.17 (19)°. The five-membered 1,3-thia-zolidine ring has an envelope conformation, with the S atom displaced by 0.196 (1) Å from the mean plane of the four other ring atoms. An intra-molecular C-H⋯N inter-action occurs. The crystal structure is stabil-ized by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π inter-actions. In addition, a weak π-π stacking inter-action is also observ ...[more]

PMID: 21587914

Similar Datasets

N-[2-(4-Bromo-phen-yl)-5-methyl-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide.

Project description:In the title compound, C(16)H(14)BrN(3)O(2)S, the atoms of the 1,3-thia-zolidine group, except for the N and the C atoms attached to the bromo-benzene ring, are disordered over two sets of sites with occupancies of 0.605?(13) and 0.395?(13). The benzene and pyridine rings make a dihedral angle of 86.2?(2)°. In the crystal, mol-ecules are linked by inter-molecular N-H?N and C-H?O hydrogen bonds, forming a three-dimensional network. Furthermore, there is a ?-? stacking inter-action [centroid-centroid distance = 3.758?(2)?Å] between the pyridine and benzene rings.

| S-EPMC3100075 | biostudies-literature

N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

Project description:In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules, forming a three-dimensional supra-molecular network. The crystal structure further shows π-π stacking inter-actions [centroid-centroid distance = 3.5063 (13) Å] between the pyridine rings.

| S-EPMC3051725 | biostudies-literature

N-[2-(4-Chloro-phen-yl)-5-methyl-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide.

Project description:The title compound, C(16)H(14)ClN(3)O(2)S, crystallizes with two mol-ecules in the asymmetric unit. In the 1,3-thia-zolidine rings, the carbonyl O atoms, the S atoms, the methyl groups and the ring carbon attached to the methyl groups are disordered with occupancy ratios of 0.509?(7):0.491?(7) in one mol-ecule and 0.464?(14):0.536?(14) in the other. The crystal structure is stabilized by inter-molecular N-H?N, C-H?O hydrogen bonds and C-H?Cl inter-actions. In addition, there is a ?-? stacking inter-action [centroid-centroid distance = 3.794?(3)?Å] between the benzene and pyridine rings.

| S-EPMC3099898 | biostudies-other

2-(4-Bromo-phen-yl)-3-(4-hy-droxy-phen-yl)-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(15)H(12)BrNO(2)S, the dihedral angle between the two aromatic rings is 87.81?(8)°. The five-membered thia-zolidine ring has an envelope conformation, with the S atom displaced by 0.4545?(7)?Å from the mean plane of the other four ring atoms. The crystal structure exhibits O-H?O, C-H?O, C-H?Br and C-H? ? inter-actions.

| S-EPMC3212296 | biostudies-literature

5-Chloro-N-{4-oxo-2-[4-(trifluoro-meth-yl)phen-yl]-1,3-thia-zolidin-3-yl}-3-phenyl-1H-indole-2-carboxamide.

Project description:In the title compound, C(25)H(17)ClF(3)N(3)O(2)S, the five-membered 1,3-thia-zolidine ring adopts a twist conformation. The three F atoms of the CF(3) group are disordered over two sets of sites with refined occupancies of 0.542?(18) and 0.458?(18). In the nine-membered 1H-indoline ring system, the 1H-pyrrole ring forms a dihedral angle of 4.7?(2)° with the benzene ring, while it is twisted at an angle of 46.5?(2)° with respect to the attached phenyl ring. The dihedral angle between the phenyl and trifluoro-methyl-substituted benzene rings is 56.0?(2)°. In the crystal, N-H?O hydrogen bonds connect the mol-ecules into a three-dimensional network. In addition, weak C-H?O hydrogen bonds and weak C-H?? inter-actions are observed.

| S-EPMC3470337 | biostudies-literature

N-(3-Octyl-4-oxo-1,3-thia-zolidin-2-yl-idene)benzamide.

Project description:In the title compound, C(18)H(24)N(2)O(2)S, the thia-zolidinone ring is almost coplanar [maximum atomic deviation = 0.017?(3)?Å], and is coplanar with the phenyl ring [dihedral angle = 0.62?(13)°]. The octyl group displays an extended conformation. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into supra-molecular chains along [210].

| S-EPMC3011722 | biostudies-literature

2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)malononitrile.

Project description:In the title compound, C12H7N3OS, the essentially planar thia-zole ring (r.m.s. deviation = 0.022?Å) forms dihedral angles of 84.88?(9) and 1.8?(3)° with the phenyl ring and the -C(CN)2 group (r.m.s. deviation = 0.003?Å), respectively. The mol-ecule has approximate local Cs symmetry. In the crystal, molecules are linked via C-H?N hydrogen bonds, forming chains propagating along [101]. The crystal studied was found to be an inversion twin with a refined 0.63?(1):0.37?(1) domain ratio.

| S-EPMC3588553 | biostudies-literature

(Z)-N-[3-(4-Bromo-benzo-yl)-1,3-thia-zolidin-2-yl-idene]cyanamide.

Project description:In the title compound, C(11)H(8)BrN(3)OS, the dihedral angle between the benzene and thia-zolidine rings is 63.4?(2)°. Inter-molecular C-H?N inter-actions help to stabilize the crystal structure.

| S-EPMC3011547 | biostudies-literature

4-Methyl-N-[(2-oxo-1,3-thia-zolidin-3-yl)carbon-yl]benzene-sulfonamide.

Project description:The asymmetric unit of the title compound, C(11)H(12)N(2)O(4)S(2), contains two independent mol-ecules with similar dihedral angles of 76.7?(1) and 77.3?(1)° between the mean planes of the five- and six-membered rings. In both mol-ecules, the amino groups are involved in intra-molecular N-H?O hydrogen bonds. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into ribbons extended along the a axis.

| S-EPMC2979287 | biostudies-literature

3-[5-(4-Fluoro-phen-yl)-1,3,4-thia-diazol-2-yl]-2-(4-methoxy-phen-yl)-1,3-thia-zolidin-4-one.

Project description:The title compound, C(18)H(14)FN(3)O(2)S(2), was synthesized by the reaction of 5-(4-fluoro-phen-yl)-N-(4-methoxy-benzyl-idene)-1,3,4-thia-diazol-2-amine and mercaptoacetic acid. The thia-zolidinone ring adopts a twist conformation. The 4-methoxy-phenyl ring is almost perpendicular to the thia-diazole ring, making a dihedral angle of 88.4?(3)°. The 4-fluoro-phenyl ring is nearly coplanar with the thia-diazole ring, the dihedral angle being 6.8?(3)°. The crystal structure involves C-H?N, C-H?O and C-H?S hydrogen bonds.

| S-EPMC2961680 | 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