Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Choi HD

PROVIDER: S-EPMC3275074 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20120114 Pt 2

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⋯π inter-actions, and by slipped π-π 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]. ...[more]

PMID: 22347019

Similar Datasets

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

Project description:In the title compound, C(17)H(20)O(3)S, the cyclo-hexyl ring adopts a chair conformation. In the crystal, 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 stabilized by weak inter-molecular C-H⋯O hydrogen bonds. In addition, the crystal structure also exhibits aromatic π-π inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.505 (2) Å, inter-planar distance = 3.385 (2) Å and slippage = 0.909 (2) Å], and inter-molecular C-H⋯π inter-actions.

| S-EPMC3212340 | biostudies-literature

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

Project description: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.

| S-EPMC2969340 | 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-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

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-Cyclo-hexyl-sulfonyl-5-isopropyl-2-methyl-1-benzofuran.

Project description:In the title compound, C(18)H(24)O(3)S, the cyclo-hexyl ring adopts a chair conformation. In the crystal, mol-ecules are linked through weak non-classical inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC3100029 | biostudies-literature

2-(3-Ethyl-sulfanyl-5-phenyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(18)H(16)O(3)S, crystallizes with two symmetry-independent mol-ecules in the asymmetric unit. The phenyl rings are rotated out of the benzofuran planes, making dihedral angles of 43.38?(7) and 56.13?(6)° in the two mol-ecules. The carboxyl groups are involved in inversion-related 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 weak non-classical inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits inter-molecular C-H?? inter-actions, and two aromatic ?-? inter-actions between the furan rings of neighbouring benzofuran systems; the centroid-centroid distances are 3.500?(3) and 3.605?(3)?Å.

| S-EPMC2970066 | 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-(3-Ethyl-sulfanyl-5-fluoro-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-(3-ethyl-sulfan-yl-5-fluoro-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 aromatic ?-? inter-actions between the furan ring and the benzene ring of neighbouring benzofuran ring systems [centroid-centroid distance = 3.684?(5)?Å].

| S-EPMC2970325 | 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