Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Ethyl-amino-3-nitro-benzoic acid.

ABSTRACT: In the title compound, C(9)H(10)N(2)O(4), an intra-molecular N-H?O hydrogen-bond inter-action generates an S(6) ring motif. The nitro group is slightly twisted away from its attached benzene ring [dihedral angle = 15.29?(15)°]. In the crystal structure, mol-ecules are stacked down the a axis caused by short O?O(-1-x, -y, 2-z) contacts of 2.6481?(16)?Å involving the O atoms of the nitro groups. The crystal packing is consolidated by inter-molecular O-H?O hydrogen bonds, linking the mol-ecules into centrosymmetric dimers.

SUBMITTER: Narendra Babu SN

PROVIDER: S-EPMC2977758 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Ethyl-amino-3-nitro-benzoic acid.

Narendra Babu Shivanagere Nagojappa SN Abdul Rahim Aisyah Saad AS Abd Hamid Shafida S Quah Ching Kheng CK Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20090422 Pt 5

In the title compound, C(9)H(10)N(2)O(4), an intra-molecular N-H⋯O hydrogen-bond inter-action generates an S(6) ring motif. The nitro group is slightly twisted away from its attached benzene ring [dihedral angle = 15.29 (15)°]. In the crystal structure, mol-ecules are stacked down the a axis caused by short O⋯O(-1-x, -y, 2-z) contacts of 2.6481 (16) Å involving the O atoms of the nitro groups. The crystal packing is consolidated by inter-molecular O-H⋯O hydrogen bonds, linking the mol-ecules int ...[more]

PMID: 21583894

Similar Datasets

3-Amino-benzoic acid-4-nitro-benzoic acid (1/1).

Project description:In the title 1:1 adduct, C(7)H(5)NO(4)·C(7)H(7)NO(2), the nitro group of the 4-nitro benzoic acid is twisted from the attached ring by 4.40 (8)°. In the crystal, the mol-ecules are linked into ribbon-like structures along [150] and [10] via O-H⋯O, N-H⋯O, N-H⋯N and C-H⋯O inter-molecular hydrogen bonds.

| S-EPMC2960102 | biostudies-literature

2-Amino-3-nitro-benzoic acid.

Project description:The title compound, C(7)H(6)N(2)O(4), is approximately planar (r.m.s. deviation = 0.026?Å for the 13 non-H atoms). The mol-ecular structure is stabilized by intra-molecular N-H?O hydrogen bonds, which generate S(6) ring motifs. In the crystal, mol-ecules are linked via inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds into a three-dimensional network.

| S-EPMC3275235 | biostudies-literature

2-Methyl-amino-5-nitro-benzoic acid.

Project description:The title compound, C(8)H(8)N(2)O(4), is almost planar (r.m.s. deviation = 0.037?Å) and an intra-molecular N-H?O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R(2) (2)(8) loops. Inter-molecular N-H?O hydrogen bonds (involving the same H atom that forms the intra-molecular hydrogen bond) link the dimers into infinite sheets lying parallel to (102).

| S-EPMC2979349 | biostudies-literature

4-Butyl-amino-3-nitro-benzoic acid.

Project description:The asymmetric unit of the title compound, C(11)H(14)N(2)O(4), comprises four crystallographically independent mol-ecules (A, B, C and D) with similar geometries. In each mol-ecule, the butyl-amino side chain is in an extended conformation, and the carboxyl and butyl-amino groups are almost coplanar with the attached benzene ring; the nitro group is slightly twisted away from the benzene ring. In the asymmetric unit, the benzene rings of mol-ecules A, B and C are stacked parallel to one another, with a centroid-centroid distance of 3.6197 (11) or 3.6569 (11) Å, indicating π-π inter-actions. An intra-molecular N-H⋯O hydrogen bond is observed in each independent mol-ecule. In addition to the π-π inter-actions, the crystal packing is consolidated by inter-molecular O-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π inter-actions. The crystal studied was a non-merohedral twin. The minor twin component refined to a value of 0.290 (1).

| S-EPMC2977797 | biostudies-literature

4-Cyclo-butyl-amino-3-nitro-benzoic acid.

Project description:The asymmetric unit of the title compound, C(11)H(12)N(2)O(4), contains two crystallographically independent mol-ecules with similar geometries. Both mol-ecules contain an intra-molecular N-H?O hydrogen bond. The dihedral angles between the benzene ring and the mean plane of the cyclo-butane ring are 38.29?(7) and 57.04?(8)° in the two mol-ecules, and the nitro group is twisted slightly away from the plane of the benzene ring [dihedral angles = 9.15?(12) and 9.55?(12)° in the two mol-ecules]. In the crystal, the independent mol-ecules are linked into dimers by O-H?O hydrogen bonds between their carboxyl groups, and C-H?O and C-H?? inter-actions are formed between dimers.

| S-EPMC2969240 | biostudies-literature

4-(sec-Butyl-amino)-3-nitro-benzoic acid.

Project description:The asymmetric unit of title compound, C(11)H(14)N(2)O(4), consists of two crystallographically independent mol-ecules (A and B). In each, intra-molecular N-H?O hydrogen bonds generate S(6) ring motifs. The mean plane of the nitro group forms dihedral angles of 4.5?(3) and 0.5?(3)° with the benzene ring in mol-ecules A and B, respectively. In mol-ecule A, there is disorder of the butyl-amino group which corresponds to an approximate 180° rotation about the N-C(H) bond, forming two sites with refined occupancies of 0.722?(6) and 0.278?(6). Mol-ecule B is similarly disordered but in addition there is further rotational disorder about the C(H)-C(H(2)) bond giving a ratio of occupancies for three components of 0.42:0.35:0.23. In the crystal structure, inter-molecular O-H?O hydrogen bonds link mol-ecules into centrosymmetric dimers generating R(2) (2)(8) ring motifs. The crystal structure is also stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC2969477 | biostudies-literature

4-tert-Butyl-amino-3-nitro-benzoic acid.

Project description:In the title compound, C(11)H(14)N(2)O(4), all non-H atoms lie in a mirror plane except for one of the methyl groups which deviates from the mirror plane by 0.919?(3)?Å and is twisted by a torsion angle of 62.9?(2)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal packing, the mol-ecules are linked together by O-H?O hydrogen bonds, forming dimers with graph-set motif R(2) (2)(8) which propagate along the a-axis direction. C-H?O contacts link adjacent dimers with a graph-set motif C(2) (2)(7), forming chains along b, and further consolidate the structure into a three-dimensional network. The crystal packing is further strengthened by short inter-molecular O?O=C [2.655?(4)?Å] contacts.

| S-EPMC2969589 | biostudies-literature

2-Amino-5-nitro-benzoic acid.

Project description:In the title compound, C(7)H(6)N(2)O(4), an intra-molecular N-H?O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R(2) (2)(8) loops. Inter-molecular N-H?O and C-H?O hydrogen bonds then link the dimers, generating R(3) (3)(16)R(2) (1)(6) motifs. The whole mol-ecule is essentially planar, with the greatest deviation from the mean plane being 0.065?(2)?Å.

| S-EPMC3275255 | biostudies-other

4-Amino-pyridinium 4-nitro-benzoate 4-nitro-benzoic acid.

Project description:The asymmetric unit of the title compound, C(5)H(7)N(2) (+)·C(7)H(4)NO(4) (-)·C(7)H(5)NO(4), consists of an amino-pyridinium cation, a 4-nitro-benzoate anion and a neutral 4-nitro-benzoic acid mol-ecule. The pyridine ring forms dihedral angles of 64.70?(5)° and 70.37?(5)°, respectively, with the benzene rings of 4-nitro-benzoic acid and 4-nitro-benzoate. In the crystal structure, the cations, anions and the neutral 4-nitro-benzoic acid mol-ecules are linked by O-H?O and N-H?O hydrogen bonds, forming a two-dimensional network parallel to (001). Adjacent networks are cross-linked via C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances 3.6339?(6) and 3.6566?(6)?Å].

| S-EPMC2959422 | biostudies-other

Isolation of 3-amino-4-nitro-benzyl acetate: evidence of an undisclosed impurity in 5-amino-2-nitro-benzoic acid.

Project description:Yellow crystals of the title compound 3-amino-4-nitro-benzyl acetate, C9H10N2O4, were isolated from the reaction of acetic anhydride with (5-amino-2-nitro-phen-yl)methanol, prepared from reduction of commerically available 5-amino-2-nitro-benzoic acid with borane-THF. The mol-ecule is essentially planar (r.m.s. deviation = 0.028 Å). The mol-ecules are linked by inter-molecular N-H⋯O hydrogen-bonding inter-actions between the carbonyl and amine groups, forming a zigzag chain along the b-axis direction lying in a plane parallel to (-102). The chains are stacked along the c axis by π-π inter-actions [centroid-centroid distances = 3.6240 (3) and 3.5855 (4) Å]. A strong intra-molecular N-H⋯O hydrogen-bonding inter-action is observed between the nitro group and the amine group [2.660 (2) Å].

| S-EPMC4459301 | 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