Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Narendra Babu SN

PROVIDER: S-EPMC2969589 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Narendra Babu Shivanagere Nagojappa SN Abdul Rahim Aisyah Saad AS Abd Hamid Shafida S Jebas Samuel Robinson SR Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20090507 Pt 6

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 wi ...[more]

PMID: 21583101

Similar Datasets

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

Ethyl 4-(tert-butyl-amino)-3-nitro-benzoate.

Project description:In the title compound, C(13)H(18)N(2)O(4), intra-molecular N-H⋯O, N-H⋯N and C-H⋯O (× 3) hydrogen bonds generate S(6) and S(5) ring motifs. There are two crystallographically independent mol-ecules (A and B) in the asymmetric unit. The nitro group is coplanar with the benzene ring, with O-N-C-C torsion angles of -0.33 (13) and 0.93 (14)° in mol-ecules A and B, respectively. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular C-H⋯O hydrogen bonds. In addition, the crystal structure is stabilized by π-π inter-actions with centroid-centroid distances ranging from 3.7853 (6) to 3.8625 (6) Å.

| S-EPMC2962174 | biostudies-literature

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

Project description: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.

| S-EPMC2977758 | biostudies-literature

2-[(E)-(5-tert-Butyl-2-hydroxy-phen-yl)-diazen-yl]benzoic acid.

Project description:The title compound, C(17)H(18)N(2)O(3), is approximately planar, owing in part to an intra-molecular bifurcated O-H⋯(N,O) hydrogen bond; the dihedral angle between the two aromatic rings is 23.86 (9)°. In the crystal struture, centrosymmetrically related mol-ecules associate into dimers via the eight-membered carboxyl-ate {⋯H-O-C=O}(2) synthon.

| S-EPMC2959775 | 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

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