Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 4-methyl-sulfonyl-2-nitro-benzoate.

ABSTRACT: The title compound, C(9)H(9)NO(6)S, was prepared by the reaction of methanol and thionyl chloride with 4-methyl-sulfonyl-2-nitro-benzoic acid under mild conditions. The dihedral angle between the nitro group and benzene ring is 21.33?(19)° and that between the carboxyl-ate group and the benzene ring is 72.09?(17)°. The crystal structure is stabilized by weak inter-molecular bifurcated C-H?O inter-actions occurring in the (100) plane.

SUBMITTER: Hou YJ

PROVIDER: S-EPMC3006783 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Methyl 4-(butyrylamino)-5-methyl-2-nitro-benzoate.

Project description:The title compound, C(13)H(16)N(2)O(5), is useful as an inter-mediate in the field of agrochemicals. Intra-molecular C-H⋯O hydrogen bonds result in the formation of one six- and one five-membered nearly planar ring; the six-membered ring is also nearly coplanar with the adjacent benzene ring. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules.

| S-EPMC2960971 | biostudies-literature

Methyl 4-anilino-3-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(14)H(12)N(2)O(4), the aromatic rings are oriented at a dihedral angle of 51.50?(4)°. An intra-molecular N-H?O inter-action results in the formation of a six-membered ring having an envelope conformation. In the crystal structure, inter-molecular N-H?O inter-actions link the mol-ecules into centrosymmetric dimers. ?-? contacts between the benzene rings [centroid-centroid distance = 3.708?(1)?Å] may further stabilize the structure.

| S-EPMC2969563 | 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

Methyl 4-chloro-3-nitro-benzoate.

Project description:In the title compound, C(8)H(6)ClNO(4), the mol-ecules are linked by C-H⋯O inter-actions to form a chain parallel to the a axis. The chains are further connected by slipped π-π stacking between symmetry-related benzene rings, with a centroid-to-centroid distance of 3.646 (2) Å and an inter-planar distance of 3.474 Å, resulting in an offset of 1.106 Å.

| S-EPMC2960159 | 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

Methyl 2-hydr-oxy-3-nitro-benzoate.

Project description:The title compound, C(8)H(7)NO(5), assumes an approximately planar mol-ecular structure with an intra-molecular O-H?O hydrogen bond between the hydr-oxy and carboxyl-ate groups. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC2969387 | biostudies-literature

Methyl 4-nitro-benzoate.

Project description:In the mol-ecule of the title compound, C(8)H(7)NO(4), the nitro group is approximately coplanar with the benzene ring [dihedral angle = 0.6?(1)°], while the dihedral angle between the methoxy-carbonyl group and the benzene ring is 8.8?(1)°. In the crystal structure, weak inter-molecular aromatic C-H?O(carbox-yl) and C-H?O(nitro) hydrogen-bonding inter-actions are present.

| S-EPMC2971861 | biostudies-other

2-Amino-6-methyl-pyridinium 4-nitro-benzoate.

Project description:In the crystal structure of the title salt, C(6)H(9)N(2) (+)·C(7)H(4)NO(4) (-), the cations and anions are linked by N-H?O hydrogen bonds, forming chains running parallel to the b axis.

| S-EPMC3052051 | biostudies-literature

2-Amino-4-methyl-pyridinium 2-nitro-benzoate.

Project description:In the title mol-ecular salt, C6H9N2 (+)·C7H4NO4 (-), the original pyridine N atom of 2-amino-4-methyl-pyridine is protonated and the carb-oxylic acid group of nitro-benzoic acid is deprotonated. In the crystal, the ions are linked by N-H?O hydrogen bonds, forming chains propagating along [001]. The chains are linked via C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to the bc plane.

| S-EPMC3685063 | biostudies-literature

2-Amino-5-methyl-pyridinium 4-nitro-benzoate.

Project description:In the title compound, C(6)H(9)N(2) (+)·C(7)H(4)NO(4) (-), the nitro group of the 4-nitro-benzoate anion is twisted by 6.2?(2)° from the attached ring. In the crystal structure, the cations and anions are linked via strong N-H?O and weak C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC2983711 | 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