Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C17H15BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.003?(2)?Å] of the benzo-furan ring system and the mean plane [r.m.s. deviation = 0.006?(2)?Å] of the 4-bromo-phenyl ring is 83.09?(7)°. In the crystal, weak C-H?? inter-actions are observed.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3793715 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

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

In the title compound, C17H15BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.003 (2) Å] of the benzo-furan ring system and the mean plane [r.m.s. deviation = 0.006 (2) Å] of the 4-bromo-phenyl ring is 83.09 (7)°. In the crystal, weak C-H⋯π inter-actions are observed. ...[more]

PMID: 24109302

Similar Datasets

3-(2-Bromo-phenyl-sulfin-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, both the benzo-furan and 2-bromo-phenyl rings are virtually planar, with r.m.s. deviations of 0.009?(2) and 0.006?(2)?Å, respectively. The dihedral angle between these mean planes is 89.31?(7)°. In the crystal, mol-ecules are linked via pairs of C-H?? inter-actions into inversion dimers. These dimers are further linked by C-H?? inter-actions into supra-molecular chains running along the b axis. In addition, C-S?? inter-actions, with an S-to-ring-centroid distance of 3.50?(2)?Å, are observed between inversion-related dimers.

| S-EPMC3793790 | biostudies-literature

5-Bromo-2,4,6-trimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the methyl-phenyl ring and the mean plane of the benzo-furan rung system is 87.0?(2)°. In the crystal, mol-ecules related by inversion are paired into dimers via C-H?O and C-H?? inter-actions. These dimers are further linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.555?(5)?Å], resulting in a three-dimensional supra-molecular network.

| S-EPMC3998541 | biostudies-literature

5-Bromo-2,4,6-trimethyl-3-(3-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean plane of the benzo-furan ring system and the benzene ring is 68.58?(4)°. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds into inversion dimers. These dimers are linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.783?(1)?Å], forming a three-dimensional network. In addition, the stacked mol-ecules exhibit inversion-related S?O contacts [3.153?(1)?Å] involving the sulfinyl groups.

| S-EPMC3998578 | biostudies-literature

5-Bromo-2,7-dimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, the 4-methyl-benzene ring makes a dihedral angle of 89.01?(7)° with the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked into supra-molecular layers that stack along [001] by weak C-H?O, C-H?? and C-S?? [3.364?(2)?Å] inter-actions.

| S-EPMC3648252 | biostudies-literature

3-(4-Bromo-phenyl-sulfin-yl)-5-chloro-2,7-dimethyl-1-benzo-furan.

Project description:In the title compound, C16H12BrClO2S, the 4-bromo-phenyl ring makes a dihedral angle of 88.84?(5)° with the mean plane [r.m.s. deviation = 0.009?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-S?? [3.386?(2)?Å] inter-actions, forming a chain perpendicular to the bc plane.

| S-EPMC3648275 | biostudies-literature

5-Bromo-2-methyl-3-(3-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C16H13BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.012?(1)?Å] of the benzo-furan ring system and the 3-methyl-phenyl ring is 84.83?(4)°. In the crystal, mol-ecules are linked via pairs of Br?O [3.240?(1)?Å] contacts, forming inversion dimers. These dimers are linked by C-H?? inter-actions, forming a three-dimensional network.

| S-EPMC3998384 | biostudies-literature

Crystal structure of 5-bromo-2,4,6-trimethyl-3-[(2-methyl-phen-yl)sulfin-yl]-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean planes of the benzo-furan [r.m.s. deviation = 0.025?(2)?Å] and the 2-methyl-benzene rings is 87.87?(5)°. In the crystal, mol-ecules are linked into supra-molecular layers parallel to (0-11) by C-H?O hydrogen bonds and Br?Br [3.4521?(5)?Å] contacts. These are connected into a three-dimensional architecture via C-H?? inter-actions, which link inversion-related mol-ecules into dimers, and ?-? inter-actions between the benzene and furan rings [centroid-centroid distance = 3.573?(2)?Å].

| S-EPMC4571419 | biostudies-literature

Crystal structure of 5-chloro-3-(4-fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H14ClFO2S, the dihedral angle between the mean planes of the benzo-furan ring system [maximum deviation = 0.037?(2)?Å] and the 4-fluoro-benzene ring is 71.92?(5)°. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked by ?-? stacking between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.7103?(10)?Å]. These mol-ecules are further linked by C-S?? [S?centroid = 3.570?(1)?Å] and C-H?O inter-actions, resulting in a three-dimensional supra-molecular network.

| S-EPMC4257165 | biostudies-literature

Crystal structure of 3-(2-bromo-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.016?(2)?Å] and the 2-bromo-phenyl ring is 82.93?(6)°. In the crystal, mol-ecules are linked via pairs of C-H?? hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.881?(2)?Å] into inversion-related dimers along the b-axis direction. These dimers are further linked by short Br?O [3.185?(2)?Å] contacts.

| S-EPMC4257325 | biostudies-literature

Crystal structure of 3-(4-bromo-phenyl-sulfon-yl)-2,5,6-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.015 (2) Å] and the 4-bromo-phenyl ring is 89.29 (6)°. In the crystal, mol-ecules are linked into a chain along the b-axis direction by C-H⋯π hydrogen bonds and C-Br⋯π [3.626 (1) Å] inter-actions.

| S-EPMC4257238 | 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