Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: The asymmetric unit of the title compound, C16H12ClFO2S, contains two independent mol-ecules in which the benzo-furan ring systems are essentially planar, with r.m.s. deviations of 0.007?(1) and 0.013?(1)?Å. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds into chains extending along the b axis. These chains are further packed into stacks along the c -axis by S?O contacts [3.1898?(11) and 3.1361?(11)?Å] involving the sulfinyl groups. In both 3-fluoro-phenyl rings, the F atom is disordered over two positions, with site-occupancy factors of 0.921?(2) and 0.079?(2).

SUBMITTER: Choi HD

PROVIDER: S-EPMC3793719 | biostudies-other | 2013

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20130706 Pt 8

The asymmetric unit of the title compound, C16H12ClFO2S, contains two independent mol-ecules in which the benzo-furan ring systems are essentially planar, with r.m.s. deviations of 0.007 (1) and 0.013 (1) Å. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds into chains extending along the b axis. These chains are further packed into stacks along the c -axis by S⋯O contacts [3.1898 (11) and 3.1361 (11) Å] involving the sulfinyl groups. In both 3-fluoro-phenyl rings, the F atom is ...[more]

PMID: 24109306

Similar Datasets

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-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-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

Crystal structure of 5-chloro-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10ClFO2S, the dihedral angle between the mean planes of the benzo-furan ring [r.m.s. deviation = 0.007 (1) Å] and the 2-fluoro-phenyl ring is 32.53 (5)°. In the crystal, mol-ecules related by inversion are paired into dimers via two different C-H⋯O hydrogen bonds. Further, Cl⋯O halogen bonds [3.114 (1) Å], and F⋯π [F-to-furan-centroid distance = 3.109 (1) Å] and S⋯F [3.1984 (9) Å] inter-actions link these into a three-dimensional network.

| S-EPMC4571429 | biostudies-literature

Crystal structure of 5-chloro-2-(3-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10ClFO2S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.013 (1) Å] and that of the 3-fluoro-phenyl ring [r.m.s. deviation = 0.005 (1) Å] is 31.36 (5)°. In the crystal, mol-ecules are linked by two different pairs of C-H⋯O hydrogen bonds, forming inversion dimers.

| S-EPMC4186186 | 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

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

Project description:In the title compound, C21H14F2O2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007 (2) Å] of the benzo-furan ring system and the pendant 4-fluoro-phenyl and phenyl rings are 5.93 (9) and 80.23 (5)°, respectively. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC3770441 | 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-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

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