Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Fluoro-phen-yl)-5-iodo-3-isopropyl-sulfonyl-1-benzofuran.

ABSTRACT: There are two symmetry-independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(17)H(14)FIO(3)S. The dihedral angle formed by the 4-fluoro-phenyl ring and the mean plane [r.m.s. deviation = 0.013?(2)?Å in mol-ecule A and 0.016?(2)?Å in mol-ecule B] of the benzofuran fragment is 57.71?(7)° in mol-ecule A and 44.95?(7)° in mol-ecule B. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and I?O contacts [I?O = 3.3646?(15) and 3.2354?(14)?Å], forming a three--dimensional network.

SUBMITTER: Choi HD

PROVIDER: S-EPMC3515283 | biostudies-other | 2012 Nov

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(4-Fluoro-phen-yl)-5-iodo-3-isopropyl-sulfonyl-1-benzofuran.

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20121020 Pt 11

There are two symmetry-independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(17)H(14)FIO(3)S. The dihedral angle formed by the 4-fluoro-phenyl ring and the mean plane [r.m.s. deviation = 0.013 (2) Å in mol-ecule A and 0.016 (2) Å in mol-ecule B] of the benzofuran fragment is 57.71 (7)° in mol-ecule A and 44.95 (7)° in mol-ecule B. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and I⋯O contacts [I⋯O = 3.3646 (15) and 3.2354 (14) Å], forming a three-- ...[more]

PMID: 23284503

Similar Datasets

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

Project description:In the title compound, C(17)H(14)FIO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 18.88?(9)° with the mean plane of the benzofuran ring. In the crystal, pairs of inter-molecular I?O contacts [3.153?(2)?Å] link the mol-ecules into inversion dimers.

| S-EPMC3011574 | biostudies-literature

5-Cyclo-pentyl-2-(4-fluoro-phen-yl)-3-isopropyl-sulfonyl-1-benzofuran.

Project description:In the title compound, C22H23FO3S, the cyclo-pentyl ring adopts an envelope conformation with the flap atom connected to the benzofuran residue. The 4-fluoro-phenyl ring makes a dihedral angle of 43.67 (3)° 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⋯O and C-H⋯π inter-actions, forming a three--dimensional network. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.883 (2) Å and slippage = 1.731 (2) Å].

| S-EPMC3588938 | biostudies-literature

5-Cyclo-hexyl-2-(4-fluoro-phen-yl)-3-isopropyl-sulfonyl-1-benzofuran.

Project description:In the title compound, C(23)H(25)FO(2)S, the cyclo-hexyl ring adopts a chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 50.74 (4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by inter-molecular C-H⋯π inter-actions.

| S-EPMC3099937 | biostudies-literature

3-[(4-Fluoro-phen-yl)sulfon-yl]-5-iodo-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)FIO(3)S, the 4-fluoro-phenyl ring makes a dihedral angle of 72.27 (6)° with the mean plane of the benzofuran fragment [mean deviation of 0.014 (2) Å from the plane defined by the nine constituent atoms]. In the crystal, pairs of weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked via an aromatic π-π inter-actions between the iodo-benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.569 (3) Å].

| S-EPMC3007891 | biostudies-literature

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

Project description:In the title compound, C(20)H(12)FIO(2)S, the dihedral angles between the mean plane [r.m.s. deviation = 0.014?(1)?Å] of the benzofuran fragment and the pendant 4-fluoro-phenyl and phenyl rings are 8.0?(1) and 86.06?(6)°, respectively. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds. The crystal structure also exhibits weak ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.547?(2)?Å, inter-planar distance = 3.397?(2)?Å and slippage = 1.021?(2)?Å].

| S-EPMC3344167 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)FIO(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-iodo-phenyl ring is rotated out of the benzofuran plane by a dihedral angle of 39.4?(1)°. The crystal structure is stabilized by an inter-molecular C-H?O hydrogen bond and an I?O halogen bond [3.055?(2)?Å]. The crystal structure also exhibits an inter-molecular C-H?? inter-action between the methyl H atom and the 4-iodo-phenyl ring of an adjacent benzofuran mol-ecule, and aromatic ?-? inter-actions between the benzene rings of neighbouring benzofuran systems [centroid-centroid distance = 3.558?(3)?Å].

| S-EPMC2970055 | 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 ?-? 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-(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-Fluoro-phen-yl)-5-iodo-7-methyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(16)H(12)FIO(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 slightly out of the benzofuran plane, as indicated by the dihedral angle of 7.43?(6)°. In the crystal structure, pairs of short I?O [3.074?(2)?Å] contacts link the mol-ecules into centrosymmetric dimers. These dimers are further linked via aromatic ?-? inter-actions between the benzene and the 4-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.617?(3)?Å].

| S-EPMC3006691 | 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

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