Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(1H-Benzotriazol-1-yl)-1-(3-bromo-benzo-yl)ethyl benzoate.

ABSTRACT: In the title compound, C(22)H(16)BrN(3)O(3), the dihedral angles between the benzotriazole mean plane and the benzene rings of 4.84?(1) and 89.50?(1)°. The dihedral angle between the two benzene rings is 84.77?(1)°. In the crystal structure, mol-ecules are linked into chains by inter-molecular C-H?O hydrogen bonds. The crystal packing is further stabilized by C-H?? inter-actions.

SUBMITTER: Hu KC

PROVIDER: S-EPMC2968290 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(1H-Benzotriazol-1-yl)-1-(3-bromo-benzo-yl)ethyl benzoate.

Hu Kong-Cheng KC Wang Wei W

Acta crystallographica. Section E, Structure reports online 20090128 Pt 2

In the title compound, C(22)H(16)BrN(3)O(3), the dihedral angles between the benzotriazole mean plane and the benzene rings of 4.84 (1) and 89.50 (1)°. The dihedral angle between the two benzene rings is 84.77 (1)°. In the crystal structure, mol-ecules are linked into chains by inter-molecular C-H⋯O hydrogen bonds. The crystal packing is further stabilized by C-H⋯π inter-actions. ...[more]

PMID: 21581987

Similar Datasets

2-(1H-Benzotriazol-1-yl)-1-(4-bromo-benzo-yl)ethyl 2-chloro-benzoate.

Project description:In the title compound, C(22)H(15)BrClN(3)O(3), the benzotriazole ring system makes dihedral angles of 2.43?(1) and 71.51?(1)° with the bromo-phenyl and chloro-phenyl rings, respectively; the angle between the latter two rings is 69.26?(1)°. In the crystal structure, mol-ecules are linked into chains by inter-molecular C-H?O hydrogen bonds. The crystal packing is further stabilized by ?-? (with a centroid-centroid distance of 3.764?Å) and C-H?? inter-actions.

| S-EPMC2968311 | biostudies-literature

2-(1H-Benzotriazol-1-yl)-1-(3-methyl-benzo-yl)ethyl benzoate.

Project description:In the title mol-ecule, C(23)H(19)N(3)O(3), the dihedral angles between the mean plane of the benzotriazole ring system and the benzene and phenyl rings are 9.67?(9) and 86.08?(10)°, respectively. The dihedral angle between the benzene and phenyl rings is 85.89?(11)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into chains along [010].

| S-EPMC2977413 | biostudies-literature

2-(1H-1,2,3-Benzotriazol-1-yl)-1-(4-ethyl-benzo-yl)ethyl 2,4-dichloro-benzoate.

Project description:In the title mol-ecule, C(24)H(19)Cl(2)N(3), the dihedral angles between the benzotriazole group and the ethyl- and dichloro-substituted benzene rings are 16.53?(1) and 82.09?(1)°, respectively. The crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC2961193 | biostudies-literature

2-(1H-Benzotriazol-1-yl)-1-(4-bromo-benzo-yl)ethyl 4-methyl-benzoate.

Project description:In the mol-ecule of the title compound, C(23)H(18)BrN(3)O(3), the benzotriazole mean plane makes dihedral angles of 1.26?(1) and 87.39?(1)° with the tolyl and bromophenyl benzene rings, respectively, and the dihedral angle between the benzene rings is 87.27?(1)°. In the crystal structure, mol-ecules are linked into chains along the a axis by C-H?O inter-molecular hydrogen bonds. The structure is further stabilized by C-H?? and ?-? inter-actions, with a distance of 3.700?(1)?Å between the centroids of the bromophenyl and benzotriazole benzene rings related by symmetry code (x, -1 + y, z).

| S-EPMC2915192 | biostudies-other

2-(1H-Benzotriazol-1-yl)-1-(2-chloro-benzo-yl)ethyl 4-methyl-benzoate.

Project description:In the mol-ecule of the title compound, C(23)H(18)ClN(3)O(3), the essentially planar benzotriazole ring makes dihedral angles of 52.93?(1) and 85.21?(1)°, respectively, with the chloro-phenyl and tolyl rings. The crystal packing is stabilized by ?-? [centroid-to-centroid distance 3.830?(2)?Å, interplanar distance 3.705?Å, slippage 0.968?Å]; C-H???tolyl ring inter-actions are also present.

| S-EPMC2962228 | biostudies-literature

2-(1H-Benzotriazol-1-yl)-1-(2-fluoro-benzo-yl)ethyl 4-methyl-benzoate.

Project description:In the crystal structure of the title compound, C(23)H(18)FN(3)O(3), inter-molecular C-H?N hydrogen bonds link the mol-ecules into chains extended along the c axis. The packing is further stabilized by weak C-H?O and C-H?F inter-actions. The F atom is disordered over two equally occupied 1- and 5-positions of the benzene ring.

| S-EPMC2977322 | biostudies-literature

2-(1H-Benzotriazol-1-yl)-1-(4-ethyl-benzo-yl)ethyl 2-chloro-benzoate.

Project description:In the crystal structure of the title compound, C(24)H(20)ClN(3)O(3), weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains extended along the a axis. The crystal studied was found to be an inversion twin.

| S-EPMC2969880 | biostudies-other

2-(1H-Benzotriazol-1-yl)-1-(3-methoxy-benzo-yl)ethyl isonicotinate.

Project description:In the title compound, C(22)H(18)N(4)O(4), mol-ecules are linked to each other by C-H?N and C-H?O inter-molecular hydrogen-bonding inter-actions. The crystal packing is further stabilized by C-H??, and ?-? inter-actions with a distance of 3.783?(3)?Å between the centroids of the benzene rings of the benzotriazole system.

| S-EPMC2968212 | biostudies-literature

(1H-1,2,3-Benzotriazol-1-yl)methyl benzoate.

Project description:In the title compound, C(14)H(11)N(3)O(2), the dihedral angle between the phenyl ring and the benzotriazole ring system is 76.80?(19)° and the mol-ecule has an L-shaped conformation. In the crystal, weak aromatic ?-? stacking is observed, the closest centroid-centroid distance being 3.754?(2)?Å.

| S-EPMC3344535 | biostudies-literature

4-[(1H-Benzotriazol-1-yl)meth-yl]benzo-nitrile.

Project description:In the mol-ecule of the title compound, C(14)H(10)N(4), which was prepared by reaction of benzotriazole with 4-(bromo-meth-yl)benzonitrile in alkaline solution, the dihedral angle between the benzotriazole and benzene ring systems is 69.03?(6)°.

| S-EPMC2961422 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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