Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Benz-yloxy-3-methyl-1-tosyl-1H-indole.

ABSTRACT: The title compound, C23H21NO3S, represents one of the few examples of a 5-substituted indole with a toluene-sulfonyl group bonded to the N atom. The benzyl group adopts a synclinal geometry with respect to the indole ring [dihedral angle = 59.95?(4)°], while the tolyl ring is oriented close to perpendicular to the indole ring, making a dihedral angle of 81.85?(3)°. The indole N atom exhibits a slight pyramidalization.

SUBMITTER: Pozza Silveira G

PROVIDER: S-EPMC3685113 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Benz-yloxy-3-methyl-1-tosyl-1H-indole.

Pozza Silveira Gustavo G Oliver Allen G AG Noll Bruce C BC

Acta crystallographica. Section E, Structure reports online 20130531 Pt 6

The title compound, C23H21NO3S, represents one of the few examples of a 5-substituted indole with a toluene-sulfonyl group bonded to the N atom. The benzyl group adopts a synclinal geometry with respect to the indole ring [dihedral angle = 59.95 (4)°], while the tolyl ring is oriented close to perpendicular to the indole ring, making a dihedral angle of 81.85 (3)°. The indole N atom exhibits a slight pyramidalization. ...[more]

PMID: 23795132

Similar Datasets

Methyl 4-benz-yloxy-7-meth-oxy-1-methyl-1H-indole-2-carboxyl-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(19)H(19)NO(4). The indole unit in each mol-ecule is essentially planar, with mean deviations of 0.017 (1) and 0.013 (1) Å and forms dihedral angles of 50.17 (7) and 26.05 (6)° with the phenyl ring. In the crystal, mol-ecules are linked by weak C-H⋯π inter-actions.

| S-EPMC3414935 | biostudies-literature

3-Methyl-1-tosyl-1H-indole-2-carbaldehyde.

Project description:The title indole derivative, C(17)H(15)NO(3)S, crystallizes with two independent mol-ecules in the asymmetric unit. The benzene ring of the tosyl group is almost perpedicular to the indole ring in both mol-ecules, with inter-planar angles of 82.60?(5)° and 81.82?(6)°. The two mol-ecules are, as a consequence, able to form an almost centrosymmetric non-bonded dimer, in which the molecules are linked by pairs of C-H?? inter-actions. The crystal structure displays a three-dimensional network of C-H?O inter-actions. A ?-? inter-action occurs between inversion-related indole rings with a centroid-centroid distance of 3.6774?(16)?Å and an inter-planar angle of 1.53?(15)°. This inter-action leads to a stacking of mol-ecules along the a axis.

| S-EPMC3569754 | biostudies-literature

1-(2,3,5,6-Tetra-methyl-benz-yloxy)-1H-benzotriazole.

Project description:In the title compound, C(17)H(19)N(3)O, the benzotriazole ring is essentially planar, with a maximum deviation of 0.0069 (15) Å. The mean plane of the benzotriazole ring forms a dihedral angle of 13.16 (4)° with the mean plane of the benzene ring. The crystal packing is stabilized by π-π stacking inter-actions, with a centroid-centroid distance of 3.8077 (12) Å, together with weak C-H⋯π inter-actions. Mol-ecules are stacked along the a axis.

| S-EPMC2968946 | biostudies-literature

1-(2-Methyl-benz-yl)-1H-indole-3-carbaldehyde.

Project description:In the title compound, C(17)H(15)NO, the benzene ring and the indole system are almost perpendicular, making a dihedral angle of 87.82 (6)°. The crystal packing is stabilized by C-H⋯O and π-π stacking inter-actions with centroid-centroid distances of 3.592 (4) Å between the pyrrole and the benzene rings in the indole systems of neighboring mol-ecules.

| S-EPMC3344094 | biostudies-literature

1-Benz-yloxy-1H-benzotriazole.

Project description:In the title compound, C(13)H(11)N(3)O, the dihedral angle between the benzotriazole ring system [maximum deviation = 0.027 (16) Å] and the benzene ring is 10.28 (9)°. The C-C-O-N bond adopts an anti conformation [torsion angle = -177.11 (16)°]. In the crystal, the mol-ecules inter-act via weak C-H⋯π inter-actions and aromatic π-π stacking [centroid-to-centroid distance = 3.731 (12) Å].

| S-EPMC3394030 | biostudies-literature

3'-Benz-yloxy-3-hydr-oxy-3,3'-bi-1H-indole-2,2'(3H,3'H)-dione monohydrate.

Project description:In the title compound, C(23)H(18)N(2)O(4)·H(2)O, the two oxindole rings subtend a dihedral angle of 54.29 (5)°. The crystal structure is stabilized by intermolecular N-H⋯O, O-H⋯O and C-H⋯π inter-actions.

| S-EPMC2977686 | biostudies-literature

3-(4-Methoxy-benz-yl)-2-methyl-1-phenyl-sulfonyl-1H-indole.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(23)H(21)NO(3)S. The indole ring system is approximately perpendicular to the sulfonyl phenyl ring in both mol-ecules [dihedral angles = 85.42 (8) and 88.30 (9)°]. C-H⋯O inter-actions between mol-ecules stabilize the crystal structure.

| S-EPMC2968905 | biostudies-literature

1-Tosyl-2-[(1-tosyl-1H-benzimidazol-2-yl)methyl-sulfanyl]-1H-benzimidazole.

Project description:In the title compound, C(29)H(24)N(4)O(4)S(3), the two N-tosyl-benzimidazolyl unit are connected through a -S-CH(2)- fragment, the dihedral angle between the benzimidazole rings being 76.09?(5)°. The methyl-thio group is disordered with respect to exchange of the S and C atoms in a 0.547?(4):0.453?(4) ratio. In the crystal, C-H?O and C-H?? inter-actions connect adjacent mol-ecules into infinite layers parallel to the ab plane. The crystal packing is further stabilized by a ?-? inter-action [centroid-centroid separation = 3.5187?(4)?Å].

| S-EPMC3089064 | biostudies-literature

Crystal structure of (1S*,2R*)-7-benz-yloxy-2-methyl-3-tosyl-2,3,4,5-tetra-hydro-1H-3-benz-azepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists.

Project description:In the title compound, C25H27NO4S, which crystallized as a racemate, the relative configuration of the adjacent OH and CH3 groups on the azepine ring is trans. The seven-membered azepin ring has a chair-like conformation. The planar aromatic rings of the benzyl and tosyl-ate moiety are inclined to the planar 3-benzazepine ring by 78.39 (15) and 77.03 (14)°, respectively, and to each another by 13.82 (15)°. In the crystal, mol-ecules are linked via O-H⋯O and C-H⋯O hydrogen bonds, forming double-stranded chains along the a-axis direction. The chains are linked via C-H⋯π inter-actions, forming a three-dimensional architecture.

| S-EPMC4908544 | biostudies-literature

Methyl 4-benz-yloxy-2-hy-droxy-benzoate.

Project description:In the title compound, C15H14O4, the dihedral angle between the benzene rings is 67.18 (8)°. The Ca-Cm-O-Ca (a = aromatic and m = methyl-ene) torsion angle is 172.6 (3)° and an intra-molecular O-H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into zigzag chains propagating in [001] and C-H⋯π inter-actions also occur.

| S-EPMC3588978 | 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