Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Cyclo-hexyl-2-thioxo-1,3-thia-zolidin-4-one.

ABSTRACT: In the title compound, C(9)H(13)NOS(2), the complete mol-ecule is generated by crystallographic mirror symmetry, with all the non-H atoms of the rhodanine (2-thioxo-1,3-thia-zolidin-4-one) system and two C atoms of the cyclo-hexyl ring lying on the reflecting plane. The conformation is stabilized by intra-molecular C-H⋯O and C-H⋯S inter-actions. In the crystal, weak π-π inter-actions at a distance of 3.8140 (5) Å between the centroids of the heterocyclic rings occur.

SUBMITTER: Shahwar D

PROVIDER: S-EPMC2971948 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

3-Phenyl-2-thioxo-1,3-thia-zolidin-4-one.

Project description:In the mol-ecule of the title compound, C(9)H(7)NOS(2), the heterocycle and the phenyl ring are oriented at a dihedral angle of 72.3?(1)°. Adjacent mol-ecules are connected through C-H?O inter-actions.

| S-EPMC2959314 | biostudies-other

(5Z)-5-(2-Hydroxy-benzyl-idene)-2-thioxo-1,3-thia-zolidin-4-one methanol hemisolvate.

Project description:In the title compound, C(10)H(7)NO(2)S(2)·0.5CH(3)OH, the dihedral angle between the aromatic rings is 11.43?(11)° and a short intra-molecular C-H?S contact occurs. The methanol solvent mol-ecule is equally disordered over two sets of sites. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds occur. The methanol solvent mol-ecule connects the dimers through O-H?S and O-H?O inter-molecular hydrogen bonds. Further stability is afforded by C-H?? and ?-? inter-actions [centroid-centroid separation = 3.5948?(13)?Å].

| S-EPMC2971136 | biostudies-literature

(5Z)-5-(2-Methyl-benzyl-idene)-3-phenyl-2-thioxo-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(17)H(13)NOS(2), the heterocyclic ring is oriented at a dihedral angle of 74.43?(5)° with respect to the anilinic benzene ring and at a dihedral angle of 17.31?(9)° with respect to phenyl ring. An intra-molecular C-H?S inter-action occurs, resulting in an S(6) ring. In the crystal, the packing is consolidated by C-H?? inter-actions and possible very weak aromatic ?-? stacking [centroid-centroid separation = 4.025?(1)?Å].

| S-EPMC2971373 | biostudies-literature

(5Z)-5-(2-Hydroxy-benzyl-idene)-3-phenyl-2-thioxo-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(16)H(11)NO(2)S(2), the dihedral angles between the heterocyclic ring and the phenyl and anilinic benzene rings are 9.68 (13) and 79.26 (6)°, respectively, and an intra-molecular C-H⋯S inter-action occurs. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds occur, leading to R(2) (2)(10) loops, and C-H⋯O and weak C-H⋯π inter-actions further consolidate the packing.

| S-EPMC2971093 | biostudies-literature

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

Project description:In the title compound, C(10)H(9)NOS(2), the 1,3-thia-zolidine and 2-methyl-phenyl rings are oriented at a dihedral angle of 84.44?(9)°. In the crystal, an unusual bifurcated C-H?(O,?) inter-action leads to zigzag chains of mol-ecules.

| S-EPMC2972146 | biostudies-other

2,3-Diphenyl-1,3-thia-zolidin-4-one.

Project description:The title compound, C15H13NOS, is a chiral mol-ecule crystallized as a racemate, with two molecules in the asymmetric unit. In each of the mol-ecules, the five-membered thia-zine ring has an envelope conformation, with the S atom forming the flap. In one mol-ecule, the angle between the two phenyl-ring planes is 82.77?(7)°, while in the other it is 89.12?(6)°. In the crystal, mol-ecules are linked into chains along the b-axis direction by C-H?O hydrogen bonds.

| S-EPMC4158525 | biostudies-literature

(5E)-5-(4-Hydr-oxy-3-methoxy-benzyl-idene)-2-thioxo-1,3-thia-zolidin-4-one methanol monosolvate.

Project description:In the title compound, C(11)H(9)NO(3)S(2)·CH(4)O, the dihedral angle between the aromatic rings is 3.57?(16)° and intra-molecular O-H?O and C-H?S inter-actions occur. In the crystal, the thia-zolidin-4-one mol-ecules are linked by N-H?O hydrogen bonds, forming chains. The hydrogen-bond motifs lead to S(5), S(6) and R(3) (3)(8) ring motifs. There exist C=O?? inter-actions between the heterocyclic rings and ?-? inter-actions between the heterocyclic and benzene rings at distances of 3.455?(2) and 3.602?(2)?Å, respectively. The methanol solvent mol-ecule is disordered over two sets of sites in a 0.542?(9):0.458?(9) ratio.

| S-EPMC2971307 | biostudies-literature

3-Benzyl-2-phenyl-1,3-thia-zolidin-4-one.

Project description:In the title compound, C(16)H(15)NOS, the thia-zolidine ring, which is essentially planar [maximum deviation = 0.071?(2)?Å], makes dihedral angles of 88.01?(8) and 87.21?(8)° with the terminal phenyl rings. The dihedral angle between the phenyl rings is 49.45?(5)°. In the crystal, mol-ecules are linked by a weak inter-molecular C-H?O hydrogen bond, forming a supra-molecular chain along the b axis. Furthermore, the crystal packing is stabilized by a weak C-H?? inter-action.

| S-EPMC3201390 | 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