Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 3-carboxy-5-nitrobenzoate.

ABSTRACT: The structure of the title compound, C(9)H(7)NO(6), is essentially planar [maximum deviation 0.284?(2)Å] except for the methyl H atoms. The crystal structure is stabilized by asymmetric O-H?O hydrogen bonds linking the hydrogen carboxyl-ates into pairs around the inversion centres. There is also ?-? stacking of the benzene rings [centroid-centroid distance 3.6912?(12)?Å].

SUBMITTER: Zou P

PROVIDER: S-EPMC2968314 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 3-carboxy-5-nitrobenzoate.

Zou Pei P Xie Min-Hao MH Luo Shi-Neng SN Liu Ya-Ling YL Shen Yong-Jia YJ

Acta crystallographica. Section E, Structure reports online 20090117 Pt 2

The structure of the title compound, C(9)H(7)NO(6), is essentially planar [maximum deviation 0.284 (2)Å] except for the methyl H atoms. The crystal structure is stabilized by asymmetric O-H⋯O hydrogen bonds linking the hydrogen carboxyl-ates into pairs around the inversion centres. There is also π-π stacking of the benzene rings [centroid-centroid distance 3.6912 (12) Å]. ...[more]

PMID: 21581938

Similar Datasets

1,3-Bis(carboxy-meth-yl)imidazolium triiodide 1-carboxyl-atomethyl-3-carboxy-methyl-imidazolium.

Project description:In the title compound, C(7)H(9)N(2)O(4) (+)·I(3) (-)·C(7)H(8)N(2)O(4), the two imidazolium units are hydrogen bonded through the carboxyl groups. The units are further linked via inter-molecular O-H?O hydrogen bonding, resulting in a one-dimensional ladder-type structure. As a result, the two carb-oxy groups of each imidazolium unit adopt a cis configuration with respect to the imidazolium ring.

| S-EPMC2977287 | biostudies-literature

1-Carboxy-methyl-2-ethyl-4-methyl-1H-imidazol-3-ium chloride monohydrate.

Project description:In the title compound, C(8)H(13)N(2)O(2) (+)·Cl(-)·H(2)O, the methyl C atom of the ethyl group is slightly out of the imidazole plane, with an N-C(ring)-C-C torsion angle of -15.1 (2)°. In the crystal structure, there are strong inter-molecular hydrogen-bonding inter-actions between the solvent water mol-ecule, the free chloride anion and the organic cation, resulting in a two-dimensional supra-molecular network in the ab plane.

| S-EPMC2977760 | biostudies-literature

2,5-Di-methyl-phenyl quinoline-2-carboxy-l-ate.

Project description:In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 78.8 (1)°. The mean plane of the carboxyl-ate group is twisted from the mean planes of the quinoline ring system and phenyl ring by 1.5 (9) and 77.6 (4)°, respectively. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, generating C(8) chains along [001]. Weak π-π stacking inter-actions are also observed [centroid-centroid separation = 3.6238 (12) Å].

| S-EPMC3998309 | biostudies-literature

2-(Carboxy-methyl-sulfan-yl)pyridine-3-carboxylic acid monohydrate.

Project description:The title compound, C(8)H(7)NO(4)S·H(2)O, was obtained by reaction of 2-mercaptopyridine-3-carboxylic acid with chloro-acetic acid. In the mol-ecular structure, the dihedral angle between the two least-squares planes defined by the pyridine ring and the carb-oxy group is 8.32?(9)°. The carboxy-methyl-sulfanyl group makes a torsion angle of 82.64?(12)° with the pyridine ring. An intra-molecular O-H?N hydrogen bond between the acidic function of the carboxy-methyl-sulfanyl group and the pyridine N atom stabilizes the conformation, whereas inter-molecular O-H?O hydrogen bonding with the uncoordinated water mol-ecules is responsible for packing of the structure, leading to chains propagating in [001].

| S-EPMC2979580 | biostudies-literature

(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-carboxy-propanoate.

Project description:In the title compound, C(10)H(16)O(6), the five-membered ring has an envelope conformation. The packing involves hydrogen-bonded carboxylic acid inversion dimers and three C-H⋯O inter-actions.

| S-EPMC2969742 | biostudies-literature

Ethyl 4-anilino-3-nitrobenzoate.

Project description:In the title compound, C(15)H(14)N(2)O(4), the aromatic rings are oriented at a dihedral angle of 78.33 (3)°. An intra-molecular N-H⋯O hydrogen bond results in a non-planar six-membered ring with a flattened-boat conformation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules. π-π contacts between the phenyl rings and both the phenyl and benzene rings, [centroid-centroid distances = 3.841 (3) and 3.961 (3) Å] may further stabilize the structure.

| S-EPMC2967998 | biostudies-literature

4-(4-Carboxy-benz-yl)-1-methyl-piperazin-1-ium picrate.

Project description:The title compound, C(13)H(19)N(2)O(2) (+)·C(6)H(2)N(3)O(7) (-), is a salt obtained by cocrystallization of 4-[(4-methyl-piperazin-1-yl)meth-yl]benzoic acid and picric acid. The cations adopt an 'L-shaped' conformation and are linked into chains along [010] by O-H?N hydrogen bonds. The NH group of each piperazinium ring forms a hydrogen bond to the phenolate O atom of a picrate anion, and the picrate anions form face-to-face contacts with an inter-planar separation of 3.023?(1)?Å.

| S-EPMC2968640 | biostudies-literature

3-Carboxy-methyl-1,3-benzimidazolium-1-acetate monohydrate.

Project description:The title compound, C(11)H(10)N(2)O(4)·H(2)O, has a zwitterionic structure, in which the benzimidazole ring system is planar, with a maximum deviation of 0.007?(3)?Å. The carbox-yl/carboxyl-ate groups adopt a trans configuration. In the crystal structure, inter-molecular O-H?O hydrogen bonds involving the hydr-oxy/oxide O atoms link the mol-ecules into a one-dimensional chain. These chains are further linked by O-H?O hydrogen bonds involving the water mol-ecules into a two-dimensional network. ?-? contacts between the benzimidazole rings [centroid-centroid distance = 3.5716?(4)?Å] lead to the formation of a three-dimensional supra-molecular structure.

| S-EPMC2977158 | biostudies-other

1-(1-Carboxy-methyl-1,4-anhydro-2,3-O-isopropyl-idene-?-d-erythrofuranos-yl)thymine.

Project description:X-Ray crystallography unequivocally determined the stereochemistry of the thymine base in the title compound, C(14)H(18)N(2)O(7). The absolute stereochemistry was determined from the use of d-ribose as the starting material. There are two independent mol-ecules in the asymmetric unit (Z' = 2) which exist as N-H?O hydrogen-bonded pairs in the crystal structure.

| S-EPMC2979716 | biostudies-literature

Bis(tetra-methyl-amonium) bis-(2,4,5-carboxy-benzoate)-benzene-1,2,4,5-tetra-carboxylic acid (1/1).

Project description:The asymmetric unit of the title compound, 2C(4)H(12)N(+)·2C(10)H(5)O(8) (-)·C(10)H(6)O(8), consists of a tetra-methyl-amonium cation, an anion derived from the singly deprotonated pyromellitic acid anion, 2,4,5-carboxy-benzoate (H(3)bta(-)), and one-half of a benzene-1,2,4,5-tetra-carboxylic acid (H(4)bta) mol-ecule, which has the centroid of the aromatic ring positioned at a crystallographic centre of inversion. The H(4)bta and H(3)bta(-) residues are involved in an extensive inter-molecular O-H⋯O hydrogen-bonding network, which leads to a three-dimensional supra-molecular structure containing one-dimensional channels running parallel to the [001] crystallographic direction. These channels house the tetra-methyl-amonium cations.

| S-EPMC2915027 | 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