Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(4-Bromo-phen-yl)-2-methyl-3-methyl-sulfinyl-1-benzofuran.

ABSTRACT: In the title compound, C(16)H(13)BrO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The 4-bromo-phenyl ring is rotated out of the benzofuran plane, making a dihedral angle of 39.23 (8)°. The crystal structure exhibits weak non-classical inter-molecular C-H⋯O hydrogen bonds and two inter-molecular C-H⋯π inter-actions.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2969963 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5-Bromo-7-methyl-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C17H15BrO2S, the 4-methyl-phenyl ring makes a dihedral angle of 14.46?(5)° with the mean plane [r.m.s. deviation = 0.005?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by pairs of Br?O contacts [3.151?(2)?Å] into centrosymmetric dimers.

| S-EPMC3589038 | biostudies-literature

2-(4-Bromo-phen-yl)-5-fluoro-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrFO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment. The 4-bromo-phenyl ring is rotated out of the benzofuran plane [dihedral angle = 38.98?(8)°], while the structure is stabilized by an inter-molecular C-H?O hydrogen bond and a Br?O halogen bond [3.036?(2)?Å] and has an inter-molecular C-H?? inter-action between the 4-bromo-phenyl H atom and the benzene ring of an adjacent benzofuran mol-ecule, as well as aromatic ?-? inter-actions between the benzene rings of the benzofuran systems [centroid-centroid distance = 3.482?(3)?Å].

| S-EPMC2970042 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)BrFO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 30.77?(6)° with the mean plane [mean deviation = 0.014?(1)?Å] of the benzofuran ring system. In the crystal, mol-ecules are linked by pairs of weak C-H?O hydrogen bonds into inversion dimers. A Br?O contact [3.214?(1)?Å] is also observed.

| S-EPMC3344581 | biostudies-literature

5-Bromo-2-(4-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrFO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment. The 4-fluoro-phenyl ring is rotated out of the benzofuran plane, as indicated by a dihedral angle of 26.23?(5)°. The crystal structure is stabilized by a non-classical inter-molecular C-H?O hydrogen bond and a Br?O halogen bond [3.163?(2)?Å].

| S-EPMC2980067 | biostudies-literature

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

Project description:In the title compound, C(17)H(14)BrFO(2)S, the 4-fluoro-phenyl ring is rotated slightly out of the benzofuran plane, making a dihedral angle of 7.60?(4)°. The crystal structure is stabilized by a Br?O halogen-bonding inter-action [3.048?(1)?Å].

| S-EPMC2979252 | biostudies-literature

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

Project description:In the title compound, C(17)H(14)BrClO(2)S, the 4-chloro-phenyl ring makes a dihedral angle of 13.42?(4)° with the mean plane of the benzofuran ring. In the crystal, pairs of inter-molecular Br?O contacts [3.125?(1)?Å] link the mol-ecules into centrosymmetric dimers, which are further linked via inter-molecular C-H?O hydrogen bonds.

| S-EPMC3009263 | biostudies-literature

2-(4-Bromo-phen-yl)-5,6-methyl-enedi-oxy-3-phenyl-sulfinyl-1-benzofuran benzene solvate.

Project description:In the title compound, C(21)H(13)BrO(4)S·C(6)H(6), the O atom and the phenyl group of the phenyl-sulfinyl substituent are located on opposite sides of the mean plane of the 5,6-methyl-enedioxy-benzofuran fragment; the phenyl ring is almost perpendicular to this plane [83.66?(6)°]. The 4-bromo-phenyl ring is rotated slightly out of the 5,6-methyl-enedioxy-benzo-furan plane, making a dihedral angle of 2.9?(1)°. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions. The crystal structure also exhibits ?-? inter-actions between the benzene ring and the 4-bromo-phenyl ring of an adjacent mol-ecule [centroid-centroid distance = 3.586?(3)?Å].

| S-EPMC2970418 | biostudies-literature

5-Bromo-2-(4-methyl-phen-yl)-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C16H13BrO2S, the 4-methyl-phenyl ring makes a dihedral angle of 29.58?(7)° with the mean plane [r.m.s. deviation = 0.007?(2)?Å] of the benzofuran fragment. In the crystal, the molecules are linked by pairs of C-H?O hydrogen bonds into centrosymmetric dimers.

| S-EPMC3588837 | biostudies-other

2-(4-Iodo-phen-yl)-5-methyl-3-methyl-sulfinyl-1-benzofuran.

Project description:The title compound, C(16)H(13)IO(2)S, was prepared by the oxidation of 2-(4-iodo-phen-yl)-5-methyl-3-methyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The 4-iodo-phenyl ring makes a dihedral angle of 37.97?(9)° with the plane of the benzofuran fragment, and the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of this plane. The mol-ecular packing is stabilized by C-H?? inter-actions between H atoms on the 4-iodo-phenyl ring and the benzofuran rings, and by an I?O halogen bond of 3.252?(2)?Å with a nearly linear C-I?O angle of 163.06?(8)°. In addition, the stacked mol-ecules exhibit inversion-related S?O contacts [3.209?(2)?Å] involving the sulfinyl groups.

| S-EPMC2961388 | biostudies-literature

5-(4-Fluoro-phen-yl)-2-methyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(16)H(13)FO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 38.75?(8)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3200607 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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