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-(4-iodo-phen-yl)-7-methyl-1-benzofuran.

ABSTRACT: In the title compound, C(17)H(14)ClIO(2)S, the 4-iodo-phenyl ring makes a dihedral angle of 1.61 (9)° with the benzofuran ring system. In the crystal, mol-ecules are linked through a weak inter-molecular C-H⋯O hydrogen bond and an I⋯O contact [3.416 (2) Å]. The ethyl group is disordered over two orientations with site-occupancy factors of 0.402 (7) and 0.598 (7).

SUBMITTER: Choi HD

PROVIDER: S-EPMC3007935 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Chloro-3-ethyl-sulfinyl-2-(4-iodo-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 20100811 Pt 9

In the title compound, C(17)H(14)ClIO(2)S, the 4-iodo-phenyl ring makes a dihedral angle of 1.61 (9)° with the benzofuran ring system. In the crystal, mol-ecules are linked through a weak inter-molecular C-H⋯O hydrogen bond and an I⋯O contact [3.416 (2) Å]. The ethyl group is disordered over two orientations with site-occupancy factors of 0.402 (7) and 0.598 (7). ...[more]

PMID: 21588632

Similar Datasets

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

Project description:In the title compound, C(17)H(14)ClIO(2)S, the 4-chloro-phenyl ring makes a dihedral angle of 12.13 (5)° with the mean plane of the benzofuran ring. In the crystal, pairs of inter-molecular I⋯O contacts [3.145 (1) Å] link the mol-ecules into inversion dimers.

| S-EPMC3050243 | biostudies-literature

5-Chloro-3-ethyl-sulfinyl-2-(4-iodo-phen-yl)-1-benzofuran.

Project description:In the title compound, C(16)H(12)ClIO(2)S, the 4-iodo-phenyl ring is rotated out of the benzofuran plane by 9.4 (1)°. In the crystal structure, inter-molecular C-H⋯π inter-actions and short inter-molecular I⋯O contacts [3.142 (2) Å] are observed.

| S-EPMC3008065 | biostudies-literature

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

Project description:In the title compound, C(17)H(15)IO(2)S, the 4-iodo-phenyl ring makes a dihedral angle of 35.39 (8)° with the plane of the benzofuran fragment. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O and C-H⋯π inter-actions, and an I⋯O contact [3.378 (2) Å]. The crystal structure also exhibits aromatic π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.495 (3) Å].

| S-EPMC3007479 | 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

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

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⋯π 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-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

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

Project description:In the title compound, C(17)H(14)ClFO(2)S, the 4-fluoro-phenyl ring is rotated slightly out of the benzofuran plane, as indicated by the dihedral angle of 8.32 (5)°. The crystal structure features a short Cl⋯O contact [3.092 (1) Å].

| S-EPMC2983861 | biostudies-literature

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

Project description:In the title compound, C(16)H(12)FIO(2)S, the 4-iodo-phenyl ring is rotated slightly out of the benzofuran plane, as indicated by the dihedral angle of 11.41 (7)°. The crystal structure is stabilized by an inter-molecular π-π inter-action between the benzene and 4-iodo-phenyl rings [centroid-centroid distance = 3.757 (3) Å]. The crystal structure also exhibits a weak inter-molecular C-H⋯O hydrogen bond and a short I⋯O [3.2575 (16) Å] contact.

| S-EPMC3006759 | biostudies-literature

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

Project description:In the title compound, C(16)H(12)FIO(2)S, the 4-fluoro-phenyl ring is rotated slightly out of the benzofuran plane, as indicated by the dihedral angle of 4.48 (5)°. In the crystal structure, pairs of I⋯O halogen bonds [I⋯O = 3.123 (1) Å] link the mol-ecules into centrosymmetric dimers. These dimers are further linked via aromatic π-π inter-actions between the benzene and 4-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.620 (3) Å].

| S-EPMC2979084 | 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