Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,4,6-Trinitro-phenyl 4-methyl-benzoate.

ABSTRACT: In the title compound, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 69.02?(5)°. The central ester group is rotated by 25.86?(9)° relative to the p-tolyl group. In the crystal, the mol-ecules are linked by C-H?O inter-actions into helical chains along [010].

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC3515213 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,4,6-Trinitro-phenyl 4-methyl-benzoate.

Moreno-Fuquen Rodolfo R Mosquera Fabricio F Ellena Javier J Tenorio Juan C JC Corrêa Rodrigo S RS

Acta crystallographica. Section E, Structure reports online 20121013 Pt 11

In the title compound, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 69.02 (5)°. The central ester group is rotated by 25.86 (9)° relative to the p-tolyl group. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions into helical chains along [010]. ...[more]

PMID: 23284433

Similar Datasets

2,4,6-Trinitro-phenyl 3-methyl-benzoate.

Project description:In the title benzoate derivative, C(14)H(9)N(3)O(8), the benzene rings form a dihedral angle of 87.48 (5)°. The central ester unit forms an angle of 19.42 (7)° with the methyl-benzene ring, indicating a significant twist. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming a helical chain along [010].

| S-EPMC3393988 | biostudies-literature

2,4,6-Trinitro-phenyl benzoate.

Project description:In the title mol-ecule, C13H7N3O8, the phenyl and benzene rings are rotated from the mean plane of the central ester group by 18.41?(9) and 81.80?(5)°, respectively. The dihedral angle between the rings is 80.12?(14)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [010].

| S-EPMC3589064 | biostudies-literature

2,4,6-Trinitro-phenyl 4-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46?(5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78?(16)° for the first ortho, 28.4?(4) and 17.4?(4)° for the second (disordered) ortho and 3.58?(16)° for the para nitro group. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229?Å) and forms dihedral angles of 7.37?(14)° with the chloro-substituted benzene ring and 69.85?(6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3629618 | biostudies-literature

Triethyl-ammonium 1,3-dimethyl-5-(2,4,6-trinitro-phenyl)barbiturate.

Project description:In the title mol-ecular salt [systematic name: triethyl-ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin-4-olate], C(6)H(16)N(+)·C(12)H(8)N(5)O(9) (-), the dihedral angle between the aromatic rings in the anion is 46.88?(8)°. The nitro group para to the ring junction is almost coplanar with its attached ring [dihedral angle = 0.76?(3)°], but the two ortho-nitro groups are substanti-ally twisted from the ring plane, by 47.91?(2) and 42.90?(1)°. In the crystal, the cation and anion are linked by an N-H?O=C hydrogen bond; these dimeric associations are further connected by weak C-H?O bonds to form linear supra-molecular chains extending in the [001] direction.

| S-EPMC3414319 | biostudies-literature

4-[(E)-2-(2,4,6-Trinitro-phenyl)ethyl-idene]benzonitrile.

Project description:In the crystal of the title compound, C(15)H(8)N(4)O(6), the mol-ecules are organized in layers due to their linkage by weak C-H?N hydrogen bonds. The layers are themselves inter-connected by weak C-H?O hydrogen bonds and ?-? inter-actions [centroid-centroid distances = 3.8690?(15) and 3.9017?(16)?Å]. The dihedral angle between the rings is 31.9?(1)°.

| S-EPMC2983335 | biostudies-literature

2,4,6-Trinitro-N-[4-(phenyl-diazen-yl)phen-yl]aniline.

Project description:The title compound, C(18)H(12)N(6)O(6), was prepared from the reaction of 4-(phenyl-diazen-yl)aniline (aniline yellow) with picryl-sulfonic acid. The dihedral angle formed by the two benzene rings of the diphenyl-diazenyl ring system is 6.55?(13)° and that formed by the rings of the picrate-aniline ring system is 48.76?(12)°. The mol-ecule contains an intra-molecular aniline-nitro N-H?O hydrogen bond.

| S-EPMC3099790 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59?(7)°. The central ester unit forms an angle of 20.38?(12)° with the chloro-substituted benzene ring. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [101] and [100].

| S-EPMC3685104 | biostudies-literature

2,4,6-Tri-nitro-phenyl 4-bromo-benzoate.

Project description:In the title benzoate derivative, C13H6BrN3O8, the benzene rings form a dihedral angle of 80.90?(9)°. The ester moiety forms dihedral angles of 3.2?(2) and 82.8 4(10)° with the benzene and picryl rings, respectively. The Br atom is disordered over two positions, with the site occupancy for the minor component being 0.48?(4). The crystal structure features C-H?O inter-actions, which generate a three-dimensional network.

| S-EPMC4004434 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-bromo-benzoate.

Project description:In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C-O-C(=O)-C fragment (r.m.s. deviation= 0.0186?Å) is rotated by 84.73?(7)° and 19.92?(12)° to the picryl and phenyl rings, respectively. In the crystal, the mol-ecules are linked by C-H?O inter-actions, forming centrosymmetric dimers enclosing R (2) 2(10) and R (2) 2(22) ring motifs along [001] and further helical chains of dimers enclosing R (2) 2(10) ring motifs along [010].

| S-EPMC4051004 | biostudies-literature

2-(4-Amino-phen-yl)-1-phenyl-diazenium 2,4,6-trinitro-phenolate.

Project description:In the title salt, C(12)H(12)N(3) (+)·C(6)H(2)N(3)O(7) (-), the diazenyl group of the 4-(phenyl-diazen-yl)aniline mol-ecule is protonated and forms a hydrogen bond with the phenolate O-atom acceptor of the picrate anion. Structure extension occurs through two symmetrical inter-ion three-centre amine N-H⋯O,O'(nitro) hydrogen-bonding associations [graph set R(1) (2)(4)], giving a convoluted two-dimensional network structure.

| S-EPMC3099948 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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