Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-(3-ethyl-sulfinyl-5-methyl-1-benzo-furan-2-yl)acetate.

ABSTRACT: The title compound, C(15)H(18)O(4)S, was prepared by the oxidation of ethyl 2-(3-ethyl-sulfanyl-5-methyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The crystal structure is stabilized by aromatic π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.655 (3) Å] and by three inter-molecular C-H⋯O non-classical hydrogen bonds.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2968996 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5-Bromo-3-ethyl-sulfinyl-2-(4-methyl-phen-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.004?(3)?Å] and that of the 4-methyl-phenyl ring is 0.9?(2)°. In the crystal, mol-ecules are linked by C-H?O, C-H?? and Br?? [3.636?(2)?Å] inter-actions, and by ?-? inter-actions between the 4-methyl-phenyl and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.650?(2)?Å], forming a three-dimensional network.

| S-EPMC4120618 | biostudies-literature

5-Chloro-3-ethyl-sulfinyl-7-methyl-2-(4-methyl-phen-yl)-1-benzo-furan.

Project description:In the title compound, C18H17ClO2S, the dihedral angle between the mean planes of the benzo-furan ring system and the methyl-phenyl ring is 14.50 (4)°. The centroid-centroid distances between the benzene and the methyl-phenyl rings are 3.827 (2) and 3.741 (2) Å, while the centroid-centroid distance between the furan and methyl-phenyl rings is 3.843 (2) Å. These distances indicate π-π inter-actions; on the other hand, the inter-planar angles between the benzene and methyl-phenyl rings, and between the furan and methyl-phenyl rings are 13.89 (4) and 15.53 (4)°, respectively. In the crystal, the mol-ecules stack along the a-axis direction.

| S-EPMC3998548 | biostudies-literature

5-Bromo-3-ethyl-sulfinyl-7-methyl-2-(4-methyl-phen-yl)-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 14.54 (5)°. In the crystal, mol-ecules are linked via pairs of π-π inter-actions between the benzene and 4-methyl-phenyl rings, with centroid-centroid distances of 3.811 (3) and 3.755 (3) Å. A similar inter-action is found between the furan and 4-methyl-phenyl rings, with a centroid-centroid distance of 3.866 (3) Å between neighbouring mol-ecules. The mol-ecules are stacked along the a-axis direction. In addition, a short Br⋯O contact distance of 3.128 (2) Å is observed between inversion-related dimers.

| S-EPMC3998609 | biostudies-literature

5-Chloro-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C16H13ClO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.004?(2)?Å] of the benzo-furan ring system and the 4-methyl-phenyl ring is 29.25?(8)°. In the crystal, inversion dimers linked by pairs of weak C-H?O interactions generate R 2 (2)(14) loops.

| S-EPMC3793721 | biostudies-literature

3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5-phenyl-1-benzo-furan.

Project description:In the title compound, C22H17FO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.005 (1) Å] of the benzo-furan ring system and the pendant 3-fluoro-phenyl and phenyl rings are 23.92 (5) and 32.44 (5)°, respectively. In the crystal, mol-ecules are linked by two weak C-H⋯O(sulfin-yl) hydrogen bonds and a C-H⋯π inter-action, forming a sheet, which lies in the ab plane. A π-π inter-action between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.976 (2) Å] links the mol-ecules into inversion dimers and connects adjacent sheets, resulting in a three-dimensional network.

| S-EPMC3770370 | biostudies-literature

5-Iodo-7-methyl-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C17H15IO2S, the dihedral angle between the benzofuran group (r.m.s. deviation = 0.009 Å) and the 4-methylbenzene ring is 12.69 (5)°. In the crystal, mol-ecules are linked via pairs of I⋯O [I⋯O = 3.164 (1) Å, C-I⋯O = 166.63 (5)°] contacts into inversion-related dimers.

| S-EPMC3998332 | biostudies-literature

5-Cyclo-hexyl-3-ethyl-sulfinyl-2-(3-fluoro-phen-yl)-1-benzo-furan.

Project description:In the title compound, C22H23FO2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzo-furan ring system and the mean plane [r.m.s. deviation = 0.009?(2)?Å] of the 3-fluoro-phenyl ring is 24.80?(4)°. In the crystal, mol-ecules are connected by C-H?O hydrogen bonds, forming chains along [10-1]. These chains are linked via C-H?F hydrogen bonds, forming a three-dimensional structure. There are also inter-planar inter-actions present involving the furan ring of the benzo-furan ring system and the 3-fluoro-phenyl ring [centroid-centroid distance = 3.728?(2)?Å].

| S-EPMC3884386 | biostudies-literature

5-Chloro-2-(4-fluoro-phen-yl)-7-methyl-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C16H12ClFO2S, the 4-fluoro-phenyl ring makes a dihedral angle of 16.43 (4)° with the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by pairs of Cl⋯O contacts [3.1839 (12) Å] into inversion dimers, which are further packed into stacks along the b axis by weak C-H⋯O hydrogen bonds.

| S-EPMC3685071 | biostudies-literature

5-Bromo-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10BrFO2S, the 2-fluoro-phenyl ring makes a dihedral angle of 32.28?(6)° with the mean plane [r.m.s. deviation = 0.010?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and Br?O contacts [3.0917?(13)?Å], forming a three-dimensional network.

| S-EPMC3648308 | biostudies-literature

5-Fluoro-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10F2O2S, the dihedral angle between the plane of the benzo-furan ring system (r.m.s. deviation = 0.015?Å) and that of the 2-fluoro-phenyl ring is 28.53?(6)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds, and by ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.625?(2)?Å], forming a three-dimensional network.

| S-EPMC4120583 | 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