Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Akkurt M

PROVIDER: S-EPMC3100075 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-[2-(4-Bromo-phen-yl)-5-methyl-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 20110319 Pt 4

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 π-π stacking inter-action [centroid-centr ...[more]

PMID: 21754186

Similar Datasets

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

Project description: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].

| S-EPMC3006680 | 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

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-(4-Methyl-phen-yl)-2-thioxo-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(10)H(9)NOS(2), the toluene group and the 2-thioxo-1,3-thia-zolidin-4-one unit are planar with r.m.s. deviations of 0.0082 and 0.0136?Å, respectively. The dihedral angle between them is 71.20?(9)°. In the crystal, the mol-ecules are stabilized through inter-molecular C-H?O contacts, forming polymeric sheets extending parallel to the (01) plane. C-H?? contacts also occur.

| S-EPMC3007261 | biostudies-literature

3-(3-Methyl-phen-yl)-2-thioxo-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(10)H(9)NOS(2), the dihedral angle between the rhodanine (2-thioxo-1,3-thia-zolidin-4-one) and 3-methyl-phenyl rings is 83.30?(3)°. The H atoms of the methyl group are disordered over two set of sites with an occupancy ratio of 0.58?(3):0.42?(3). In the crystal, the mol-ecules inter-act by way of C-H?? and C=O?? inter-actions.

| S-EPMC2972004 | biostudies-literature

trans-5-(4-Chloro-phen-yl)-N-cyclo-hexyl-4-methyl-2-oxo-1,3-thia-zolidine-3-carboxamide.

Project description:The title pesticide, C(17)H(21)ClN(2)O(2)S, has a trans arrangement of the 4-chloro-phenyl and 4-methyl substituents of the thia-zolidine ring; the structure features an intra-molecular amide-ring carbonyl N-H⋯O hydrogen bond. The thia-zolidine ring is almost planar, the largest deviation being 0.199 (1) Å for the methyl-substitued C atom, and the cyclohexane ring has a chair conformation.

| S-EPMC2961588 | biostudies-literature

4-Methyl-N-[(Z)-3-(4-methyl-phen-ylsulfon-yl)-1,3-thia-zolidin-2-yl-idene]benzene-sulfonamide.

Project description:In the crystal structure of the title compound, C(17)H(18)N(2)O(4)S(3), mol-ecules are connected into centrosymmetric dimers via weak inter-molecular C-H?? inter-actions. These dimers are further connected through a series of weak C-H?O hydrogen bonds, while futher C-H?? inter-actions involving the phenyl and thia-zoline rings are also observed. The thia-zolidine ring is twisted from the benzene rings rings by dihedral angles of 79.1?(1) and 85.0?(1)°, while the dihedral angle between two benzene rings is 76.0?(1)°.

| S-EPMC3213545 | 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