Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 4-chloro-3,5-dinitro-benzoate.

ABSTRACT: In the title compound, C(9)H(7)ClN(2)O(6), the nitro groups and the ester group make dihedral angles of 44.0?(1), 89.6?(1) and 164.1?(1)°, respectively, with the benzene ring. In the crystal, mol-ecules are linked through weak C-H?O hydrogen-bonding inter-actions. Mol-ecules are stacked via ?-? inter-actions about inversion centers, with a centroid-centroid distance of 3.671?(2)?Å.

SUBMITTER: Wu H

PROVIDER: S-EPMC3247331 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 4-chloro-3,5-dinitro-benzoate.

Wu Hao H Xie Min-Hao MH Liu Ya-Ling YL He Yong-Jun YJ Zou Pei P

Acta crystallographica. Section E, Structure reports online 20111012 Pt 11

In the title compound, C(9)H(7)ClN(2)O(6), the nitro groups and the ester group make dihedral angles of 44.0 (1), 89.6 (1) and 164.1 (1)°, respectively, with the benzene ring. In the crystal, mol-ecules are linked through weak C-H⋯O hydrogen-bonding inter-actions. Mol-ecules are stacked via π-π inter-actions about inversion centers, with a centroid-centroid distance of 3.671 (2) Å. ...[more]

PMID: 22219949

Similar Datasets

Isopropyl 4-chloro-3,5-dinitro-benzoate.

Project description:In the title compound, C(10)H(9)ClN(2)O(6), the two nitro groups and the ester group are oriented with respect to the benzene ring at dihedral angles of 49.42?(13)/87.61?(13) and 9.10?(10)°, respectively. In the crystal structure, a weak C-H?O inter-action is present. A short Cl?O contact of 2.972?(2)?Å is also observed in the crystal structure.

| S-EPMC3009116 | biostudies-literature

Methyl 4-chloro-3,5-dinitro-benzoate.

Project description:In the mol-ecule of the title compound, C(8)H(5)ClN(2)O(6), the two nitro groups and the ester group make dihedral angles of 29.6?(1)°, 82.3?(1)° and 13.7?(1)°, respectively, with the benzene ring. In the crystal structure weak C-H?O inter-actions are present.

| S-EPMC2980218 | biostudies-literature

4-(2-Hydroxy-ethyl)anilinium 3,5-dinitro-benzoate.

Project description:In the title compound, C(8)H(12)NO(+)·C(7)H(3)N(2)O(6) (-), the anilinium and hydroxyl protons of the cation result in N-H?O, N-H?(O,O) and O-H?O hydrogen-bonding inter-actions with carboxyl-ate O-atom acceptors, forming a two-dimensional network structure. An intermolecular C-H?O interaction is also present.

| S-EPMC2970142 | biostudies-literature

Ethyl 2-(3,5-dinitro-benzamido)-benzoate.

Project description:The title mol-ecule, C(16)H(13)N(3)O(7), is slightly twisted, with the dihedral angle between the two benzene ring planes being 17.4?(1)°. An intra-molecular N-H?O hydrogen bond is observed. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into chains along the b axis.

| S-EPMC3254475 | biostudies-other

4-Methyl-anilinium 3,5-dinitro-benzoate.

Project description:The crystal structure of the title compound, C(7)H(10)N(+)·C(7)H(3)N(2)O(6) (-), displays N-H⋯O hydrogen bonding between the ammonium groups and the O atoms of the 3,5-dinitro-benzoate anions. Inter-molecular C-H⋯O inter-actions further stabilize the packing. An O atom of each of the nitro groups is disordered over two sites with site occupancy factors of 0.59 (5) and 0.41 (6).

| S-EPMC3006930 | biostudies-literature

Methyl 2-methyl-3,5-dinitro-benzoate.

Project description:In the title compound, C(9)H(8)N(2)O(6), the methyl ester group is almost planar (r.m.s. deviation = 0.002 Å) and is oriented at a dihedral angle of 24.27 (16)° with respect to the benzene ring. The nitro groups make dihedral angles of 4.2 (5)° and 60.21 (11)° with the benzene ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, resulting in zigzag chains.

| S-EPMC2979943 | biostudies-literature

Dicyclo-hexyl-ammonium 3,5-dinitro-benzoate.

Project description:The asymmetric unit of the title salt, C(12)H(24)N(+)·C(7)H(3)N(2)O(6) (-), contains two cations and two anions. In the crystal, the cations and anions are connected by N-H⋯O hydrogen bonds, forming a 12-membered ring with an R(4) (4)(12) graph-set motif. The center of this 12-membered ring coincides with an inversion centre. π-π stacking is observed between parallel benzene rings [centroid-centriod distance = 3.771 (2) Å].

| S-EPMC3393974 | biostudies-literature

2-Hy-droxy-anilinium 3,5-dinitro-benzoate.

Project description:In the title molecular salt, C(6)H(8)NO(+)·C(7)H(3)N(2)O(6) (-), which crystallizes in the chiral monoclinic space group P2(1), the achiral components assemble by three different N-H?O, one O-H?O and one C-H?O hydrogen bonds into two-stranded chains running parallel to [010]. The dihedral angles between the carboxy group and the two nitro groups and the mean plane of their attached benzene ring are 24.5?(9), 6.1?(6) and 13.0?(1)°, respectively..

| S-EPMC3344637 | biostudies-literature

Isobutyl 3,5-dinitro-benzoate.

Project description:In the structure of the title compound, C(11)H(12)N(2)O(6), the mol-ecules are stacked along the b axis without any ?-? inter-actions. The stacked columns are linked together by non-classical inter-molecular C-H?O inter-actions,. In the molecule, the nitro groups make dihedral angles of 9.4?(5) and 10.3?(5)° with the benzene ring.

| S-EPMC2968849 | biostudies-other

2-(2,4-Dinitro-benz-yl)pyridinium 2-hy-droxy-3,5-dinitro-benzoate.

Project description:In the structure of the title salt, C(12)H(10)N(3)O(4) (+)·C(7)H(3)N(2)O(7) (-), the cations and the anions are linked by a single N(+)-H?O(carbox-yl) hydrogen bond, the discrete cation-anion unit having no inter-molecular associations other than weak cation-anion aromatic ring ?-? inter-actions [ring centroid separation = 3.7320?(14)?Å] and a number of weak inter-unit aromatic C-H?O contacts. An intramolecular C-H?O hydrox-yl-carboxyl hydrogen bond occurs in the anion.

| S-EPMC3007337 | 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