Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(5-Isopropyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

ABSTRACT: There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(16)O(3)S. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by aromatic ?-? inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.430?(4)?Å] and by additional C-H?? and C-H?O inter-actions.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2969340 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(5-Isopropyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

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

Acta crystallographica. Section E, Structure reports online 20090610 Pt 7

There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(16)O(3)S. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by aromatic π-π inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.430 (4) Å] and by additional C-H⋯π and C-H⋯O inter-actions. ...[more]

PMID: 21582817

Similar Datasets

2-(5-Fluoro-3-isopropyl-sulfanyl-7-methyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(14)H(15)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-isopropyl-sulfanyl-7-methyl-1-benzofuran-2-yl)acetate. In the crystal, mol-ecules are linked via pairs of O-H⋯O hydrogen bonds, forming inversion dimers. These dimers are connected by weak C-H⋯O hydrogen bonds.

| S-EPMC3343927 | biostudies-literature

2-(5-Bromo-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(13)H(13)BrO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-bromo-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into dimers. These dimers are further packed into stacks along the c axis by inter-molecular C-H?? inter-actions, and by slipped ?-? inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.472?(2)?Å, inter-planar distance = 3.398?(2)?Å and slippage = 0.713?(2)?Å].

| S-EPMC3254414 | biostudies-literature

2-(5-Fluoro-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(13)H(13)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal, the carb-oxy groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the b axis by a slipped ?-? inter-action between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.727?(2)?Å, inter-planar distance = 3.465?(2)?Å and slippage = 1.373?(2)?Å]. The crystal structure also exhibits a short S?O contact [S?O = 3.219?(2)?Å].

| S-EPMC3247497 | biostudies-literature

2-(5-Cyclo-hexyl-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:In the title compound, C(19)H(24)O(3)S, the cylohexyl ring adopts a chair conformation. In the crystal, molecules are linked via pairs of O-H?O hydrogen bonds, forming inversion dimers. These dimers are further stabilized by weak inter-molecular C-H?? inter-actions, and by slipped ?-? inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.557?(2)?Å, inter-planar distance = 3.301?(2)?Å and slippage = 1.325?(2)?Å].

| S-EPMC3275074 | biostudies-literature

2-(5-Fluoro-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(11)H(9)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the b axis by inter-molecular C-H?O and C-H?F inter-actions.

| S-EPMC2977173 | biostudies-literature

2-(5-Bromo-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(11)H(9)BrO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-bromo-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the c axis by weak C-H?? inter-actions. In addition, the stacked mol-ecules exhibit a Br?S inter-action of 3.4787?(7)?Å.

| S-EPMC2968485 | biostudies-literature

2-(6,7-Dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:In the title compound, C(13)H(14)O(3)S, the methyl group of the methyl-sulfanyl substituent is almost perpendicular to the plane of the benzofuran fragment [80.5 (9)°]. The carboxylic acid groups are involved in inter-molecular O-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by C-H⋯π inter-actions.

| S-EPMC2960535 | biostudies-literature

2-(3-Methyl-sulfanyl-5-propyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(14)H(16)O(3)S, was prepared by alkaline hydrolysis of ethyl 2-(3-methyl-sulfanyl-5-propyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C-H⋯π inter-actions.

| S-EPMC2977689 | biostudies-literature

2-(5,7-Dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(13)H(14)O(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5,7-dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C-H⋯π inter-actions.

| S-EPMC2962211 | biostudies-literature

2-(5-Fluoro-7-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(12)H(11)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-7-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers.

| S-EPMC3213436 | 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