Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Butyl-2-phenyl-1,3-thia-zolidine-1,4-dione.

ABSTRACT: In the title compound, C(13)H(17)NO(2)S, the thia-zolidine-1,4-dione ring adopts an envelope conformation with the S atom lying 0.631?(4)?Å out of the plane formed by the other four ring atoms; the phenyl ring is almost perpendicular [88.74?(8)°] with respect to the ring C-C-N-C atoms and the butyl chain is in a fully extended conformation. In the crystal, a supra-molecular two-dimensional arrangement arises from weak inter-molecular C-H?O inter-actions.

SUBMITTER: Wang Q

PROVIDER: S-EPMC2979582 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

3-Butyl-2-phenyl-1,3-thia-zolidine-1,4-dione.

Wang Qiang Q Xu Zhouqin Z Sun Yanchun Y

Acta crystallographica. Section E, Structure reports online 20100522 Pt 6

In the title compound, C(13)H(17)NO(2)S, the thia-zolidine-1,4-dione ring adopts an envelope conformation with the S atom lying 0.631 (4) Å out of the plane formed by the other four ring atoms; the phenyl ring is almost perpendicular [88.74 (8)°] with respect to the ring C-C-N-C atoms and the butyl chain is in a fully extended conformation. In the crystal, a supra-molecular two-dimensional arrangement arises from weak inter-molecular C-H⋯O inter-actions. ...[more]

PMID: 21579498

Similar Datasets

1'-Methyl-4'-phenyl-2''-sulfanylidene-dispiro-[indoline-3,2'-pyrrolidine-3',5''-1,3-thia-zolidine]-2,4''-dione.

Project description:The title compound, C(20)H(17)N(3)O(2)S(2), crystallizes with two mol-ecules in the asymmetric unit. The pyrrolo-dine rings have envelope conformations in both mol-ecules, the N atoms deviating by 0.574?(3) and 0.612?(2)?Å from the mean planes through the other ring atoms. The 1'-methyl and 4'-phenyl groups on the pyrrolidine rings are substituted in equatorial positions. In the crystal, mol-ecules are linked into a three-dimensional network by N-H?O, N-H?N and C-H?O and N-H?? hydrogen bonds.

| S-EPMC3275027 | biostudies-literature

(Z)-5-(4-Fluoro-benzyl-idene)-1,3-thia-zolidine-2,4-dione.

Project description:In the title compound, C(10)H(6)FNO(2)S, the benzene and thia-zolidine rings make a dihedral angle of 7.52 (3)°. Intra-molecular C-H⋯O and C-H⋯S hydrogen bonds result in the formation of nearly planar five- and six-membered rings; the adjacent rings are nearly coplanar. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules.

| S-EPMC2960296 | biostudies-literature

5-(4-Hy-droxy-3-meth-oxy-benz-yl)-1,3-thia-zolidine-2,4-dione monohydrate.

Project description:In the title compound, C(11)H(11)NO(4)S·H(2)O, the five-membered thia-zolidine ring is nearly planar, with a maximum deviation of 0.010?(2)?Å. The dihedral angle between the thia-zolidine and benzene rings is 49.16?(9)°. Inter-molecular O-H?O and N-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3050404 | biostudies-literature

Crystal structure of (5Z)-5-(2-hy-droxy-benzyl-idene)-1,3-thia-zolidine-2,4-dione.

Project description:The title compound, C10H7NO3S, crystallizes with four independent mol-ecules in the asymmetric unit with slightly different conformations; the dihedral angles between the six- and five-membered rings are 2.6 (1), 1.09 (9), 8.6 (1) and 6.2 (1)°. In the crystal, mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds, forming sheets lying parallel to (101).

| S-EPMC4719925 | biostudies-literature

2-Butyl-11-phenyl-5,10-dihydro-1H-benzo[e]imidazo[1,5-a][1,4]diazepine-1,3(2H)-dione.

Project description:The title compound, C(21)H(21)N(3)O(2), was obtained following a five-step synthetic procedure yielding weakly diffracting rod and needle-shaped crystals which crystallized concomitantly. Structural analysis of a rod-shaped crystal showed that the central seven-membered heterocyclic ring adopts a conformation that is perhaps best described as a distorted boat, with the H-bearing (CH(2) and NH) atoms lying well out of the least-squares mean plane fitted through the other five atoms in the ring (r.m.s. deviation 0.075 Å). In the crystal, the compound packs as a twisted chain, which propagates along the b axis by means of an R(1) (2)(6) motif formed by one of the carbonyl O atoms acting as a bifurcated acceptor in an N-H⋯O and C-H⋯O inter-action. No diffraction was observed from the needle-shaped crystals.

| S-EPMC2983587 | biostudies-literature

2-[4-tert-Butyl-5-(2-chloro-benz-yl)-1,3-thia-zol-2-yl]isoindoline-1,3-dione.

Project description:In the title compound, C(22)H(19)ClN(2)O(2)S, the dihedral angle between the phenyl-ene ring and the phthalimide ring system is 4.4?(1)°. There is no hydrogen bonding or ?-? stacking in the crystal structure.

| S-EPMC3009081 | 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

3-[2-Cyclo-propyl-1-(2-fluoro-phen-yl)-2-oxoeth-yl]-5-(4-methyl-sulfanyl-benzyl-idene)-1,3-thia-zolidine-2,4-dione.

Project description:In the title compound, C(22)H(18)FNO(3)S(2), the five-membered thia-zolidine ring is planar (r.m.s. deviation = 0.003 Å) and forms dihedral angles of 70.2 (3), 73.16 (17) and 10.32 (14)° with the cyclo-propane, fluoro-benzene and methyl-thio-benzene rings, respectively. The sum of the bond angles around the thia-zolidine ring N atom (359.6°) indicates sp(2) hybridization. The mol-ecular structure features intra-molecular C-H⋯S, C-H⋯F and C-H⋯O inter-actions. In the crystal, no significant inter-molecular contacts were apparent.

| S-EPMC3569250 | biostudies-literature

Crystal structure of (5Z)-5-(5-bromo-2-hy-droxy-benzyl-idene)-1,3-thia-zolidine-2,4-dione.

Project description:In the title compound, C10H6BrNO3S, the dihedral angle between the thia-zolidine ring (r.m.s. deviation = 0.014?Å) and the benzene ring is 5.78?(14)°. The S atom of the heterocyclic ring is syn to the OH group attached to the benzene ring. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(8) loops. The dimers are linked into [001] ribbons by pairwise O-H?O hydrogen bonds with R 2 (2)(18) motifs. There are no short contacts involving the Br atom.

| S-EPMC4719880 | biostudies-other

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

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