Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Bromo-3-(3-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

ABSTRACT: In the title compound, C(15)H(10)BrFO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 85.0 (1)° with the mean plane [r.m.s. deviation = 0.008 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and a Br⋯O contact [3.200 (3) Å]. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.619 (4) Å and slippage of 1.389 (4) Å]. In the 3-fluoro-phenyl ring, the F atom is disordered over two positions with site-occupancy factors of 0.583 (5) and 0.417 (5).

SUBMITTER: Choi HD

PROVIDER: S-EPMC3414946 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

Project description:In the title compound, C(15)H(10)BrFO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is approximately perpendicular to this plane [dihedral angle = 89.38?(6)°]. In the crystal, mol-ecules are linked by a Br?Br contact [3.4816?(5)?Å], and weak inter-molecular C-S?? [3.499?(2)?Å] and C-F?? [3.535?(2)?Å] inter-actions.

| S-EPMC2979595 | biostudies-literature

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

Project description:There are two symmetry-independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(15)H(10)BrFO(2)S. The dihedral angle formed by the 4-bromo-phenyl ring and the mean plane of the benzofuran fragment is 88.26 (6)° in mol-ecule A and 88.25 (6)° in mol-ecule B. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯F, C-H⋯O and C-H⋯π inter-actions. The crystal structure also exhibits inter-molecular C-Br⋯π [3.737 (3) Å] inter-actions, and weak π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.557 (3) Å, inter-planar distance = 3.421 (3) Å and slippage = 0.974 (3) Å].

| S-EPMC3295518 | biostudies-literature

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2-phenyl-1-benzofuran.

Project description:In the title compound, C(20)H(12)BrFO(2)S, the dihedral angles between the mean plane [r.m.s. deviation = 0.006?(2)?Å] of the benzofuran fragment and the pendant 4-fluoro-phenyl and phenyl rings are 84.98?(5) and 40.98?(6)°, respectively. In the crystal, mol-ecules are linked by C-H?O and C-H?? inter-actions.

| S-EPMC3515320 | biostudies-literature

3-(4-Fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(11)FO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment; the 4-fluoro-phenyl ring is almost perpendicular to this plane [dihedral angle = 89.59 (5)°]. Inter-molecular C-H⋯F and C-H⋯O hydrogen bonds link the mol-ecules together in the crystal structure.

| S-EPMC2983520 | biostudies-literature

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzofuran.

Project description:In the title mol-ecule, C(17)H(14)BrFO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 75.92 (5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds and aromatic π-π inter-actions between the benzene and the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.556 (1) Å].

| S-EPMC3051696 | biostudies-literature

5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2,7-dimethyl-1-benzofuran.

Project description:In the title compound, C(16)H(12)BrFO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 83.29 (5)° 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-EPMC3051491 | biostudies-literature

3-(4-Fluoro-phenyl-sulfin-yl)-2,4,6,7-tetra-methyl-1-benzofuran.

Project description:In the title compound, C(18)H(17)FO(2)S, the 4-fluoro-phenyl ring is almost perpendicular to the benzofuran fragment [88.07?(5)°]. The crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions. The mol-ecules form pseudo-helices along the a axis.

| S-EPMC2983659 | biostudies-literature

3-(2-Fluoro-phenyl-sulfin-yl)-2,4,5,6-tetra-methyl-1-benzofuran.

Project description:In the title compound, C(18)H(17)FO(2)S, the 2-fluoro-phenyl ring makes a dihedral angle of 85.45 (4)° with the mean plane [r.m.s. deviation = 0.017 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3435754 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)BrClO(2)S, the 4-chloro-phenyl ring is oriented approximately perpendicular to the mean plane of the benzofuran ring [dihedral angle = 89.55?(9)°]. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds and and a Br?Br contact [3.783?(3)?Å].

| S-EPMC3009343 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)BrClO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 86.85 (6)° with the mean plane [mean deviation = 0.009 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by slipped π-π inter-actions between the benzene and the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.884 (2), inter-planar distance = 3.369 (2) and slippage = 1.945 (2) Å], and between the 4-bromo-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 3.882 (2), inter-planar distance = 3.552 (2) and slippage = 1.566 (2) Å]. A Br⋯Br [3.6446 (4) Å] halogen inter-action is also observed.

| S-EPMC3393896 | 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