Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Nitro-phenyl 4-bromo-benzoate.

ABSTRACT: In the crystal structure of the title compound, C(13)H(8)BrNO(4), mol-ecules are linked into chains along [101] by weak C-H?O hydrogen bonds and Br?O contacts [3.140?(4)?Å]. The planes of the nitrated and brominated aryl rings form a dihedral angle of 64.98?(10)°, indicating a twist in the mol-ecule.

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC3247499 | biostudies-other | 2011 Nov

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-Nitro-phenyl 4-bromo-benzoate.

Moreno-Fuquen Rodolfo R

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

In the crystal structure of the title compound, C(13)H(8)BrNO(4), mol-ecules are linked into chains along [101] by weak C-H⋯O hydrogen bonds and Br⋯O contacts [3.140 (4) Å]. The planes of the nitrated and brominated aryl rings form a dihedral angle of 64.98 (10)°, indicating a twist in the mol-ecule. ...[more]

PMID: 22220117

Similar Datasets

2,4,6-Tri-nitro-phenyl 4-bromo-benzoate.

Project description:In the title benzoate derivative, C13H6BrN3O8, the benzene rings form a dihedral angle of 80.90?(9)°. The ester moiety forms dihedral angles of 3.2?(2) and 82.8 4(10)° with the benzene and picryl rings, respectively. The Br atom is disordered over two positions, with the site occupancy for the minor component being 0.48?(4). The crystal structure features C-H?O inter-actions, which generate a three-dimensional network.

| S-EPMC4004434 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-bromo-benzoate.

Project description:In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C-O-C(=O)-C fragment (r.m.s. deviation= 0.0186?Å) is rotated by 84.73?(7)° and 19.92?(12)° to the picryl and phenyl rings, respectively. In the crystal, the mol-ecules are linked by C-H?O inter-actions, forming centrosymmetric dimers enclosing R (2) 2(10) and R (2) 2(22) ring motifs along [001] and further helical chains of dimers enclosing R (2) 2(10) ring motifs along [010].

| S-EPMC4051004 | biostudies-literature

4-Formyl-2-nitro-phenyl 4-bromo-benzoate.

Project description:In the title compound, C14H8BrNO5, the benzene rings form a dihedral angle of 62.90?(7)°. The central ester group is twisted away from the nitro-substituted and bromo-substituted rings by 71.67?(7) and 8.78?(15)°, respectively. The nitro group forms a dihedral angle of 7.77?(16)° with the benzene ring to which it is attached. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming C(12) chains which run along [001]. Halogen-halogen inter-actions [Br?Br = 3.523?(3)?Å] within the chains stabilized by C-H?O inter-actions are observed.

| S-EPMC3648315 | biostudies-other

4-Bromo-phenyl benzoate.

Project description:The structure of the title compound (4BPBA), C(13)H(9)BrO(2), is similar to that of phenyl benzoate (PBA), 4-methyl-phenyl benzoate (4MePBA) and 4-methoxy-phenyl benzoate, with somewhat different bond parameters. The dihedral angle between the phenyl and benzoyl rings in 4BPBA is 58.43 (17)°, compared with values of 55.7° in PBA and 60.17 (7)° in 4MPBA. The mol-ecules in the title compound are packed into infinite chains in the a-axis direction.

| S-EPMC2960956 | biostudies-literature

4-Methyl-phenyl 4-bromo-benzoate.

Project description:In the title compound, C(14)H(11)BrO(2), an ester formed from the reaction of 4-methyl-phenol with 4-bromo-benzoyl-chloride, the dihedral angle between the benzene rings is 54.43?(7)°, indicating a twist in the mol-ecule. In the crystal, weak C-H?O inter-actions link the mol-ecules into supra-molecular layers in the bc plane, and these are connected along the a axis by Br?Br contacts [3.6328?(5)?Å].

| S-EPMC3247604 | biostudies-literature

4-Nitro-phenyl 2-methyl-benzoate.

Project description:The title compound, C(14)H(11)NO(4), crystallizes with two mol-ecules in the asymmetric unit. The major conformational difference between these two mol-ecules is the dihedral angle between the aromatic rings, namely 36.99 (5) and 55.04 (5)°. The nitro groups are coplanar with the phenyl rings to which they are attached, the O-N-C-C torsion angles being -1.9 (3) and 1.0 (3)° in the two mol-ecules.

| S-EPMC2971988 | biostudies-literature

4-Formyl-2-nitro-phenyl benzoate.

Project description:In the title nitroaryl benzoate derivative, C14H9NO5, the aromatic rings form a dihedral angle of 46.37 (8)°. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0283 Å) and forms a dihedral angle of 54.06 (9)° with the 4-formyl-2-nitro-phenyl ring and 7.99 (19)° with the benzoate ring. In the crystal, mol-ecules are inter-twined by weak C-H⋯O inter-actions, forming helical chains along [100].

| S-EPMC3998475 | biostudies-literature

3-(2-Bromo-acet-yl)phenyl benzoate.

Project description:In the title compound, C15H11BrO3, the dihedral angle between the benzene rings is 72.59?(6)°. In the crystal, pairs of C-H?? contacts form inversion dimers. Additional C-H?O hydrogen bonds generate R2(1)(6) ring motifs and stack these dimers along the b axis. Short inter-molecular Br?O contacts of 3.254?(3)?Å are also observed and link the stacks into a three-dimensional network.

| S-EPMC3588407 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59?(7)°. The central ester unit forms an angle of 20.38?(12)° with the chloro-substituted benzene ring. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [101] and [100].

| S-EPMC3685104 | biostudies-literature

4-Formyl-2-nitro-phenyl 3-nitro-2-methyl-benzoate.

Project description:In the title formyl nitro aryl benzoate derivative, C15H10N2O7, the benzene rings form a dihedral angle of 4.96?(3)°. The mean plane of the central ester group, C-O-C-(=O)-C (r.m.s. deviation = 0.0484?Å), is twisted away from the formyl nitro aryl and benzoate rings by 46.61?(5) and 49.93?(5)°, respectively. In the crystal, the mol-ecules are packed forming C-H?O inter-actions in chains which propagate along [010]. Edge-fused R (3) 3(15) rings are generated along this direction.

| S-EPMC3914067 | 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