Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Bromo-phen-yl)-2-oxoethyl 2-methyl-benzoate.

ABSTRACT: In the title compound, C(16)H(13)BrO(3), the dihedral angle formed between the bromo- and methyl-substituted benzene rings is 66.66?(8)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, forming a two-dimensional network parallel to the ac plane. The crystal packing is further consolidated by C-H?? inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3247503 | biostudies-other | 2011 Nov

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(4-Bromo-phen-yl)-2-oxoethyl 2-methyl-benzoate.

Fun Hoong-Kun HK Ooi Chin Wei CW Garudachari B B Isloor Arun M AM Satyanarayan M N MN

Acta crystallographica. Section E, Structure reports online 20111029 Pt 11

In the title compound, C(16)H(13)BrO(3), the dihedral angle formed between the bromo- and methyl-substituted benzene rings is 66.66 (8)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to the ac plane. The crystal packing is further consolidated by C-H⋯π inter-actions. ...[more]

PMID: 22220121

Similar Datasets

2-(4-Methyl-phen-yl)-2-oxoethyl 3-bromo-benzoate.

Project description:The mol-ecule of the title compound, C16H13BrO3, is built of two approximately planar fragments, viz. 3-bromo-benzoate [maximum deviation = 0.055?(2)?Å and 2-oxo-2-p-tolyl-ethyl [maximum deviation = 0.042?(2)?Å], inclined by 46.51?(7)°. In the crystal, weak C-H?O hydrogen bonds and Br?Br contacts [3.6491?(7)?Å] connect the mol-ecules into infinite layers parallel to (-221).

| S-EPMC3589039 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-bromo-benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(10)Br(2)O(3), consists of three crystallographically independent mol-ecules (A, B and C). The phenyl rings in mol-ecules A, B and C make dihedral angles of 6.1?(3), 3.2?(2) and 54.6?(2)° to each other, respectively. In the crystal, mol-ecules are linked into two-dimensional layers parallel to the ab plane by inter-molecular C-H?O hydrogen bonds. The crystal structure is further stabilized by C-H?? inter-actions. The studied crystal is an inversion twin, the refined ratio of the twin components being 0.128?(8):0.872?(8).

| S-EPMC3152043 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-methyl-benzoate.

Project description:The title compound, C(16)H(13)BrO(3), consists of a toluene ring and a bromo-benzene ring which are linked together by a 2-oxopropyl acetate group. The dihedral angle formed between the toluene and bromo-benzene rings is 80.70?(7)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC3238827 | biostudies-other

2-(4-Bromo-phen-yl)-2-oxoethyl 4-meth-oxy-benzoate.

Project description:In the title compound, C(16)H(13)BrO(4), the benzene rings are almost perpendicular to each other, making a dihedral angle of 84.07?(8)°. In the crystal, the mol-ecules are linked into chains along the a axis via inter-molecular C-H?O hydrogen bonds. A C-H?? inter-action is also observed.

| S-EPMC3120282 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate.

Project description:In the title compound, C(15)H(11)BrO(4), the dihedral angle between the aromatic rings is 66.77?(8)°. In the crystal, O-H?O, C-H?Br and C-H?O hydrogen bonds link the mol-ecules, forming layers lying parallel to (101). The crystal packing is further consolidated by C-H?? inter-actions and ?-? stacking inter-actions [centroid-centroid distance = 3.5476?(7)?Å].

| S-EPMC3247591 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 4-methyl-benzoate.

Project description:In the title compound, C(16)H(13)ClO(3), the dihedral angle between the benzene rings is 80.74?(8)°. In the crystal, C-H?O hydrogen bonds link the mol-ecules to form C(11) chains propagating in [010].

| S-EPMC3247425 | biostudies-literature

Crystal structure of 2-(4-chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate.

Project description:2-(4-Chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate, C15H10BrClO3, was synthesized in a single-step reaction by condensation of 3-bromo-benzoic acid with 2-bromo-1-(4-chloro-phen-yl)ethanone in di-methyl-formamide in the presence of tri-ethyl-amine as a catalyst. The structure consists of an aryl ketone moiety linked to an aryl ester unit by a methyl-ene group. Both units are reasonably planar (r.m.s. deviations of 0.119 and 0.010?Å for the aryl ketone and aryl ester units, respectively) and are almost orthogonal, with an angle of 88.60?(3)° between them. In the crystal, mol-ecules form five separate sets of inversion dimers. Three of these are generated by two C-H?O inter-actions and a C-H?Br contact, and form chains along c and along the ab cell diagonal. In addition, two inversion-related ?-? stacking inter-actions between like aryl rings again form chains of mol-ecules but in this instance along the bc diagonal. These contacts generate infinite layers of mol-ecules parallel to (011) and stack the mol-ecules along the a-axis direction.

| S-EPMC4257351 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-chloro-benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(10)BrClO(3), consists of three crystallographically independent mol-ecules. The dihedral angles between the benzene rings in the three mol-ecules are 68.8?(2), 0.7?(3) and 66.1?(2)°. In the crystal, the three independent mol-ecules are inter-connected by C-H?O hydrogen bonds, leading to isolated trimers.

| S-EPMC3151903 | biostudies-other

2-(4-Bromo-phen-yl)-2-oxoethyl 2-meth-oxy-benzoate.

Project description:In the title mol-ecule, C(16)H(13)BrO(4), the dihedral angle between the benzene rings is 85.92?(10)°. In the crystal, mol-ecules are linked into chains along [100] via weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3152007 | biostudies-other

2-(4-Fluoro-phen-yl)-2-oxoethyl 2-methoxy-benzoate.

Project description:In the title compound, C(16)H(13)FO(4), the aromatic rings enclose an angle of 73.68?(6)°. In the crystal, C-H?O and C-H?F contacts connect the mol-ecules into a three-dimensional network. The shortest inter-centroid distance between two aromatic ?-systems is 3.6679?(7)?Å and is apparent between the fluorinated phenyl groups.

| S-EPMC3275257 | 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