Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-acetoxy-methyl-1-phenyl-sulfonyl-1H-indole-3-carboxyl-ate.

ABSTRACT: In the title compound, C(20)H(19)NO(6)S, the phenyl ring of the phenyl-sulfonyl group makes a dihedral angle of 83.35?(5)° with the indole ring system. The mol-ecular structure exhibits a number of short intramolecular C-H?O contacts.

SUBMITTER: Gunasekaran B

PROVIDER: S-EPMC2970018 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-acetoxy-methyl-1-phenyl-sulfonyl-1H-indole-3-carboxyl-ate.

Gunasekaran B B Sureshbabu Radhakrishnan R Mohanakrishnan A K AK Chakkaravarthi G G Manivannan V V

Acta crystallographica. Section E, Structure reports online 20090808 Pt 9

In the title compound, C(20)H(19)NO(6)S, the phenyl ring of the phenyl-sulfonyl group makes a dihedral angle of 83.35 (5)° with the indole ring system. The mol-ecular structure exhibits a number of short intramolecular C-H⋯O contacts. ...[more]

PMID: 21577492

Similar Datasets

Ethyl 1-phenyl-sulfonyl-1H-indole-2-carboxyl-ate.

Project description:In the title compound, C(17)H(15)NO(4)S, the six-membered ring of the indole unit makes a dihedral angle of 72.40?(5)° with the phenyl ring. The mol-ecular structure features a short C-H?O contact.

| S-EPMC3201292 | biostudies-literature

Ethyl 2-(3,4-dimethoxy-benz-yl)-1-phenyl-sulfonyl-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(26)H(25)NO(6)S, the phenyl ring forms a dihedral angle of 82.5?(1)° with the indole ring system. The mol-ecular structure is stabilized by weak intra-molecular C-H?O inter-actions and the crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC2977166 | biostudies-literature

Ethyl 2-(bromo-meth-yl)-5-meth-oxy-1-phenyl-sulfonyl-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(19)H(18)BrNO(5)S, the plane of the phenyl ring forms a dihedral angle of 76.99 (6)° with the indole ring system. The Br atom is disordered over two positions, with site-occupancy factors of 0.833 (14) and 0.167 (14). The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions and the crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions.

| S-EPMC2960959 | biostudies-literature

Dimethyl 3,3'-(phenyl-methyl-ene)bis-(1H-indole-2-carboxyl-ate).

Project description:In the title compound, C27H22N2O4, the two indole ring systems are approximately perpendicular to each other, with a dihedral angle of 84.5?(5)° between their planes; the benzene ring is twisted with respect to the two indole ring systems at angles of 78.5?(5) and 86.5?(3)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, weak C-H?O and C-H?N hydrogen bonds, and C-H?? inter-actions into a three-dimensional supra-molecular architecture.

| S-EPMC3790385 | biostudies-literature

Diethyl 3,3'-(phenyl-methyl-ene)bis-(1H-indole-2-carboxyl-ate).

Project description:In the title compound, C(29)H(26)N(2)O(4), the benzene ring is twisted by 73.5 (5) and 84.9 (3)° with respect to the mean planes of the two indole ring systems; the mean planes of the indole ring systems are oriented at a dihedral angle of 82.0 (5)°. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds into chains.

| S-EPMC3435799 | biostudies-literature

Ethyl 5-meth-oxy-2-trifluoro-methyl-1H-indole-3-carboxyl-ate.

Project description:The title compound, C13H12F3NO3, is almost planar if one excludes the F atoms of the -CF3 group [maximum deviation for the other hetero atoms = 0.069?(1)?Å], and the dihedral angle between the pyrrole and benzene ring of the indole system is 2.54?(8)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, forming chains propagating along the a-axis direction. These chains are linked via C-H?O and C-H?F hydrogen bonds, forming a three-dimensional network.

| S-EPMC3588460 | biostudies-literature

Ethyl 1-acetyl-1H-indole-3-carboxyl-ate.

Project description:The title compound, C(13)H(13)NO(3), was synthesized by acetyl-ation of ethyl 1H-indole-3-carboxyl-ate. The aromatic ring system of the mol-ecule is essentially planar, but the saturated ethyl group is also located within this plane and the overall r.m.s. deviation from planarity is only 0.034?Å. Pairs of C-H?O inter-actions connect mol-ecules into chains along the diagonal of the unit cell. Mol-ecules also form weakly connected dimers via ??? stacking inter-actions of the indole rings with centroid-centroid separations of 3.571?(1)?Å. C-H?? inter-actions between methyl-ene and methyl groups and the indole and benzene ring complete the directional inter-molecular inter-actions found in the crystal structure.

| S-EPMC2977149 | biostudies-literature

Ethyl 1,3-dimethyl-1H-indole-2-carboxyl-ate.

Project description:In the title compound, C(13)H(15)NO(2), the plane of the indole ring forms a dihedral angle of 5.26 (6)° with the ester group and the ethyl side-chain C atoms. The crystal packing is stabilized by weak inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2959652 | biostudies-literature

Ethyl 2-[(phenyl-sulfan-yl)meth-yl]-1-(phenyl-sulfon-yl)-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(24)H(21)NO(4)S(2), the phenyl rings form dihedral angles of 85.77 (9) and 85.22 (9)° and the ester group forms an angle of 12.61 (10)° with the indane ring. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions.

| S-EPMC2960260 | biostudies-literature

2-Azido-methyl-3-methyl-1-phenyl-sulfonyl-1H-indole.

Project description:In the title compound, C(16)H(14)N(4)O(2)S, the plane of the indole ring is twisted by 70.4 (2)° with respect to the plane of the azidomethyl- substituent. As a result of the electron-withdrawing character of the phenyl-sulfonyl groups, the N-C bond lengths are slightly longer than the anti-cipated value of approximately 1.355 Å for an N atom with a planar configuration. The indole ring is essentially planar, with a maximum deviation of 0.0296 Å. The azide group is almost linear, the N-N-N angle being 171.4 (3)°. The methyl group on the azide-substituted C atom is in a flagpole position. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 87.07 (10)° with the best plane of the indole moiety. The crystal packing is stabilized by inter-molecular C-H⋯O inter-actions, which link the mol-ecules into infinite chains running parallel to the b axis. The crystal packing is further stabilized by C-H⋯π inter-actions.

| S-EPMC3200696 | 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