Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Carboxyl-atopyridinium-4-nitro-phenol (1/1).

ABSTRACT: In the title 1:1 adduct, C6H5NO3·C6H5NO2, both mol-ecules are almost planar (r.m.s. deviations for the non-H atoms = 0.027 and 0.023?Å for 4-nitro-phenol and 2-carboxyl-atopyridinium, respectively). The pyridine mol-ecule crystallizes as a zwitterion (nominal proton transfer from the carb-oxy-lic acid group to the N atom in the ring). In the crystal, inversion dimers of the zwitterions linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(10) loops; two 4-nitro-phenol mol-ecules link to the dimer by O-H?O hydrogen bonds, generating a four-molecule aggregate. These are linked by C-H?O inter-actions, forming a three-dimensional network.

SUBMITTER: Sankar A

PROVIDER: S-EPMC3998544 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Carboxyl-atopyridinium-4-nitro-phenol (1/1).

Sankar A A Ambalatharasu S S Peramaiyan G G Chakkaravarthi G G Kanagadurai R R

Acta crystallographica. Section E, Structure reports online 20140315 Pt 4

In the title 1:1 adduct, C6H5NO3·C6H5NO2, both mol-ecules are almost planar (r.m.s. deviations for the non-H atoms = 0.027 and 0.023 Å for 4-nitro-phenol and 2-carboxyl-atopyridinium, respectively). The pyridine mol-ecule crystallizes as a zwitterion (nominal proton transfer from the carb-oxy-lic acid group to the N atom in the ring). In the crystal, inversion dimers of the zwitterions linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(10) loops; two 4-nitro-phenol mol-ecules link to the d ...[more]

PMID: 24826152

Similar Datasets

Pyrrolidinium-2-carboxyl-ate-4-nitro-phenol (1/2).

Project description:In the title compound, C5H9NO2·2C6H5NO3, the pyrrolidine ring of the pyrrolidinium-2-carboxyl-ate zwitterion adopts a twisted conformation on the -CH2-CH2- bond adjacent to the N atom. The mean plane of this pyrrolidine ring forms dihedral angles of 25.3?(3) and 32.1?(3)° with the two nitro-phenol rings. An intra-molecular N-H?O hydrogen bond occurs in the pyrrolidinium-2-carboxyl-ate mol-ecule. In the crystal, mol-ecules are linked via O-H?O and N-H?O hydrogen bonds, enclosing R (3) 2(8) ring motifs, forming chains running parallel to the a axis. These chains are further cross-linked by O-H?O and C-H?O hydrogen bonds, forming undulating two-dimensional networks lying parallel to (001).

| S-EPMC3884369 | biostudies-literature

3-Methyl-4-nitro-phenol.

Project description:In the title mol-ecule, C(7)H(7)NO(3), the nitro group is oriented at 14.4?(3)° with respect to the plane of the benzene ring. The crystal structure is stabilized by O-H?O hydrogen bonds and further consolidated by C-H?O inter-actions.

| S-EPMC3275260 | biostudies-literature

2-Methyl-4-nitro-phenol.

Project description:The mol-ecule of the title compound, C(7)H(7)NO(3), is nearly planar [maximum deviation 0.112 (3) Å for one of the notro O atoms]. In the crystal structure, inter-molecular O-H⋯O and C-H⋯O inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC2969836 | biostudies-literature

5-Chloro-2-nitro-phenol.

Project description:The asymmetric unit of the title compound, C(6)H(4)ClNO(3), contains two independent mol-ecules in which the dihedral angles between the benzene ring and the nitro groups are 2.5 (1) and 8.5 (1)°. Intra-molecular O-H⋯O hydrogen bonds involving the hy-droxy and nitro substituents result in the formation of S(6) six-membered rings. In the crystal, O-H⋯O, O-H⋯Cl and C-H⋯O hydrogen bonds together with Cl⋯O contacts [3.238 (3) and 3.207 (3) Å] generate a three-dimensional network.

| S-EPMC3344497 | biostudies-literature

Dimethyl-ammonium 4-nitro-phenolate-4-nitro-phenol (1/1).

Project description:The title compound, C(2)H(8)N(+)·C(6)H(4)NO(3) (-)·C(6)H(5)NO(3), was synthesized from dimethyl-amine and 4-nitro-phenol in an overall yield of 85%. The dihdral angles between the nphenyl rings and their attached nitro groups are 5.7?(6) and 2.5?(7)°. In the crystal, there are strong hydrogen bonds between the ammonium group and the nitro-phenol and nitro-phenolate O atoms, and between the nitro-phenol and nitro-phenolate O atoms, forming a chain along the b-axis direction.

| S-EPMC2984031 | biostudies-literature

Morpholine-4-nitro-phenol (1/2).

Project description:In the title adduct, 2C6H5NO3·C4H9NO, the morpholine ring adopts a chair conformation. The dihedral angle between the two nitro-phenol rings is 69.47 (9)°. The nitro groups attached to the benzene rings make dihedral angles of 3.37 (16) and 3.14 (13)° in the two mol-ecules of nitro-phenol. The crystal structure is stabilized by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds and further consolidated by C-H⋯O inter-actions, resulting in a three-dimensional network.

| S-EPMC3588998 | biostudies-literature

4-Nitro-phenol-piperazine (2/1).

Project description:In the title adduct, C6H5NO3·0.5C4H10N2, the piperazine ring possesses inversion symmetry and has a chair conformation. Its mean plane makes a dihedral angle of 65.45 (7)° with the 4-nitro-phenol ring. In the crystal, the piperazine ring is linked to two 4-nitro-phenol mol-ecules via O-H⋯N hydrogen bonds. The mol-ecules are also linked via bifurcated N-H⋯(O,O) hydrogen bonds involving the NO2 O atoms, forming a two-dimensional network lying parallel to (102). The networks are linked via C-H⋯O hydrogen bonds, forming a three-dimensional structure.

| S-EPMC3772477 | biostudies-literature

2-Amino-4-nitro-phenol monohydrate.

Project description:The title compound, C(6)H(6)N(2)O(3)·H(2)O, crystallizes with two formula units in the asymmetric unit. The mol-ecules are essentially planar with the nitro groups twisted slightly out of the ring planes [maximum deviations from the ring plane of 0.13 (2) and 0.22 (2) Å in the two mol-ecules]. The respective O-N-C-C torsion angles are 6.0 (4) and 12.5 (4)°. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O, C-H⋯O, O-H⋯O and O-H⋯N inter-actions into a three-dimensional network.

| S-EPMC2983309 | biostudies-literature

l-Tryptophan 4-nitro-phenol tris-olvate.

Project description:The title compound, C(11)H(12)N(2)O(2)·3C(6)H(5)NO(3), comprises a zwitterionic amino acid formed by two nearly planar groups: (i) the indole ring and Cβ, and (ii) the carboxyl group, Cα, as well as the amine N atom, with r.m.s. deviations of 0.0084 and 0.0038 Å, respectively. The angle between these idealized planes is 39.47 (9)°. The amine group of the amino acid is in a syn (-sc) arrangement relative to the ring system. The overall crystal structure results from the packing of sheets parallel to the (001) planes. These sheets are formed by a pair of screw axis related parallel networks bound by hydrogen-bond and π-π stacking interactions. The intermolecular cohesion of all organic residues in each of the latter two-dimensional networks is achieved via strong hydrogen bonding, nitro-π and π-π stacking interactions.

| S-EPMC3297960 | biostudies-literature

2-(1H-Benzimidazol-2-yl)-4-nitro-phenol.

Project description:The title compound, C(13)H(9)N(3)O(3), was prepared by the reaction of 5-nitro-salicyl-aldehyde with 1,2-diamino-benzene in methanol. The whole mol-ecule is approximately planar, with a mean deviation from the plane defined by the non-H atoms of 0.0311 (4) Å, and with a dihedral angle between the benzene ring and the benzimidazole ring system of 1.1 (3)°. An intra-molecular O-H⋯N hydrogen bond occurs. In the crystal, adjacent mol-ecules are linked through inter-molecular N-H⋯O hydrogen bonds, forming centrosymmetric dimers.

| S-EPMC3051601 | 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