Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Methoxy-phenyl-sulfin-yl)cyclo-hexan-1-one.

ABSTRACT: The cyclo-hexa-none ring in the title compound, C(13)H(16)O(3)S, is in a distorted chair conformation. The intra-molecular S?O(carbon-yl) distance is 2.814?(2)?Å. Mol-ecules are connected into a two-dimensional array via C-H?O contacts involving the carbonyl and sulfinyl O atoms.

SUBMITTER: Zukerman-Schpector J

PROVIDER: S-EPMC2977754 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(4-Methoxy-phenyl-sulfin-yl)cyclo-hexan-1-one.

Zukerman-Schpector Julio J Vinhato Elisângela E Cerqueira Carlos R CR Rodrigues Alessandro A Olivato Paulo R PR

Acta crystallographica. Section E, Structure reports online 20090418 Pt 5

The cyclo-hexa-none ring in the title compound, C(13)H(16)O(3)S, is in a distorted chair conformation. The intra-molecular S⋯O(carbon-yl) distance is 2.814 (2) Å. Mol-ecules are connected into a two-dimensional array via C-H⋯O contacts involving the carbonyl and sulfinyl O atoms. ...[more]

PMID: 21583890

Similar Datasets

3-(4-Bromo-phenyl-sulfin-yl)-5-cyclo-hexyl-2-methyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)BrO(2)S, the cyclohexyl ring adopts a chair conformation. The 4-bromo-phenyl ring makes a dihedral angle of 81.62?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions. The crystal structure also exhibits a slipped ?-? inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distances = 3.540?(3)?Å, inter-planar distance = 3.481?(3)?Å and slippage = 0.644?(3)?Å].

| S-EPMC3254539 | biostudies-literature

5-Cyclo-hexyl-2-methyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzofuran.

Project description:In the title compound, C(22)H(24)O(2)S, the cyclo-hexyl ring adopts a chair conformation. The 4-methyl-phenyl ring makes a dihedral angle of 81.60 (5)° with the mean plane [r.m.s. deviation = 0.004 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and weak π-π inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.545 (2) Å, inter-planar distance = 3.489 (2) Å and slippage = 0.628 (2) Å.

| S-EPMC3343928 | biostudies-literature

5-Cyclo-hexyl-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 83.55 (4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O and C-H⋯π inter-actions. The crystal structure also exhibits aromatic π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.541 (2) Å].

| S-EPMC3099981 | biostudies-literature

5-Cyclo-hexyl-2-methyl-3-(3-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C22H24O2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl moieties is 86.48?(4)°. In the crystal, mol-ecules are connected along the a-axis direction by two different inversion-generated pairs of C-H?? and C-H?O inter-actions.

| S-EPMC4051005 | biostudies-literature

3-(3-Bromo-phenyl-sulfin-yl)-5-cyclo-hexyl-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21BrO2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.178 (2) Å] of the benzo-furan ring system and the mean plane of the 3-bromo-phenyl ring is 86.52 (6)°. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π hydrogen bonds, and by a slipped π-π inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.518 (3) Å, inter-planar distance = 3.471 (3) Å and slippage = 0.573 (3) Å], resulting in a three-dimensional network.

| S-EPMC3998404 | biostudies-literature

5-Cyclo-hexyl-3-(3-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 3-fluoro-phenyl ring makes a dihedral angle of 83.16 (4)° with the mean plane [r.m.s. deviation = 0.005 (1) Å] of the benzo-furan ring system. In the crystal, mol-ecules are linked by pairs of C-H⋯π inter-actions into inversion dimers, which are further packed into stacks along the a-axis direction by C-H⋯π inter-actions.

| S-EPMC3772463 | biostudies-literature

5-Cyclo-hexyl-3-(2-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-phenyl ring makes a dihedral angle of 88.47 (4)° with the mean plane [r.m.s. deviation = 0.013 (1) Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions, forming chains propagating along [100]. The crystal structure also exhibits slipped π-π inter-actions between the furan rings of neighboring mol-ecules [centroid-to-centroid distance = 3.397 (2) Å, inter-planar distance = 3.346 (2) Å and slippage = 0.586 (2) Å].

| S-EPMC3685051 | biostudies-literature

Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.

Project description:Two independent mol-ecules, A and B, comprise the asymmetric unit of the title compound, C20H21N3OSe. While the benzene ring directly bound to the central triazole ring is inclined to the same extent in both mol-ecules [dihedral angles = 40.41 (12) (mol-ecule A) and 44.14 (12)° (B)], greater differences are apparent in the dihedral angles between the Se-bound rings, i.e. 74.28 (12) (mol-ecule A) and 89.91 (11)° (B). Close intra-molecular Se⋯N inter-actions of 2.9311 (18) (mol-ecule A) and 2.9482 (18) Å (B) are noted. In the crystal, supra-molecular chains along the a axis are formed via O-H⋯N hydrogen bonding. These are connected into layers via C-H⋯O and C-H⋯N inter-actions; these stack along (01-1) without directional inter-molecular inter-actions between them.

| S-EPMC4350684 | biostudies-literature

Bis(phenyl-sulfin-yl)methane.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C(13)H(12)O(2)S(2), which differ in terms of minor variations in the relative orientations of the benzene rings [the O-S-C-C torsion angles for the first independent mol-ecule are -6.66 (17) and -12.88 (19)° compared with -21.70 (18) and 4.83 (16)° for the second mol-ecule]. Supra-molecular chains sustained by C-H⋯O contacts and aligned along the a axis are found in the crystal structure. These are held in place in the three dimensional structure by C-H⋯π inter-actions.

| S-EPMC2983518 | biostudies-literature

2-(2-Nitro-phenyl-sulfin-yl)acetonitrile.

Project description:In the title compound, C8H6N2O3S, the dihedral angle between the nitro group and the benzene ring is 6.76?(9)°. The bond-angle sum at the S atom is 308.1°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds to generate (010) sheets. The crystal studied was found to be a racemic twin.

| S-EPMC3588422 | 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