Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Choi HD

PROVIDER: S-EPMC2979252 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Son Byeng Wha BW Lee Uk U

Acta crystallographica. Section E, Structure reports online 20100410 Pt 5

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]. ...[more]

PMID: 21579103

Similar Datasets

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

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⋯π inter-action between the 4-bromo-phenyl H atom and the benzene ring of an adjacent benzofuran mol-ecule, as well as aromatic π-π 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-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

3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5-iodo-7-methyl-1-benzofuran.

Project description:In the title compound, C(17)H(14)FIO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 14.56?(5)° with the mean plane [r.m.s. deviation = 0.012?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked via pairs of I?O contacts [3.038?(2)?Å], forming inversion dimers. In the 3-fluoro-phenyl ring, the F atom is disordered over two positions, with site-occupancy factors of 0.747?(3) and 0.253?(3).

| S-EPMC3470334 | biostudies-literature

3-Ethyl-sulfinyl-2-(4-fluoro-phen-yl)-5,6-methyl-enedi-oxy-1-benzofuran.

Project description:In the title compound, C(17)H(13)FO(4)S, the 4-fluoro-phenyl ring makes a dihedral angle of 4.92?(4)° with the plane of the 5,6-methyl-enedi-oxy-1-benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O and C-H?F hydrogen bonds.

| S-EPMC2979611 | biostudies-literature

3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5,6-methyl-enedi-oxy-1-benzofuran.

Project description:In the title compound, C17H13FO4S, the 3-fluoro-phenyl ring makes a dihedral angle of 6.14 (5)° with the mean plane [r.m.s. deviation = 0.008 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯F, C-H⋯O and C-H⋯π inter-actions, forming a three--dimensional network. The crystal structure also exhibits slipped π-π inter-actions between the 3-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.769 (2) Å and slippage = 1.684 (2) Å].

| S-EPMC3588941 | biostudies-literature

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

Project description:In the title compound, C(17)H(14)FIO(2)S, the 4-fluoro-phenyl ring is rotated out of the benzofuran plane, as indicated by the dihedral angle of 15.60 (6)°. The crystal structure exhibits an I⋯O inter-action [3.052 (2) Å].

| S-EPMC2983596 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)F(2)O(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-fluoro-phenyl ring is rotated out of the benzofuran plane by a dihedral angle of 28.09?(3)°. The crystal structure is stabilized by weak inter-molecular C-H?O and C-H?F hydrogen bonds.

| S-EPMC2971451 | biostudies-literature

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

Project description: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.

| S-EPMC2969963 | 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