Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1,3,5-trimethyl-2,4-di-nitro-benzene.

ABSTRACT: In the title compound, C9H10N2O4, the planes of the nitro groups subtend dihedral angles of 55.04?(15) and 63.23?(15)° with that of the aromatic ring. These tilts are in opposite senses and the mol-ecule possesses approximate mirror symmetry about a plane normal to the mol-ecule. In the crystal, mol-ecules form stacks in the [100] direction with adjacent mol-ecules related by translation, although the centroid-centroid separation of 4.136?(5)?Å is probably too long to regard as a significant aromatic ?-? stacking inter-action. An extremely weak C-H?O inter-action is also present.

SUBMITTER: Brihi O

PROVIDER: S-EPMC4555366 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 1,3,5-trimethyl-2,4-di-nitro-benzene.

Brihi Ouarda O Hamdouni Noudjoud N Boudjada Ali A Meinnel Jean J

Acta crystallographica. Section E, Crystallographic communications 20150822 Pt 9

In the title compound, C9H10N2O4, the planes of the nitro groups subtend dihedral angles of 55.04 (15) and 63.23 (15)° with that of the aromatic ring. These tilts are in opposite senses and the mol-ecule possesses approximate mirror symmetry about a plane normal to the mol-ecule. In the crystal, mol-ecules form stacks in the [100] direction with adjacent mol-ecules related by translation, although the centroid-centroid separation of 4.136 (5) Å is probably too long to regard as a significant aro ...[more]

PMID: 26396896

Similar Datasets

Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.

Project description:The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-di-nitro-phenol and p-toluene-sulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378-380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C-O-S-C torsion angle of -62.0 (3)°. The supra-molecular features that contribute to the crystal stability are offset π-π [centroid-centroid distance = 3.729 (2) Å] and multiple C-H⋯O inter-actions.

| S-EPMC4555369 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.

Project description:In the title mol-ecular salt, C9H10N5+·C7H7O3S-, the asymmetric unit consists of a 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl-benzene-sulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of inter-molecular N-H⋯O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R22(8) graph-set notation. The inversion-related mol-ecules are further linked by four N-H⋯O inter-molecular inter-actions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R22(8), R42(8) and R22(8) ring motifs. The centrosymmetrically paired cations form R22(8) ring motifs through base-pairing via N-H⋯N hydrogen bonds. In addition, another R33(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N-H⋯O hydrogen bonds. The crystal structure also features weak S=O⋯π and π-π inter-actions. Hirshfeld surface and fingerprint plots were employed in order to further study the inter-molecular inter-actions.

| S-EPMC6072993 | biostudies-literature

2,4-Di-chloro-1-iodo-6-nitro-benzene.

Project description:In the crystal structure of the title compound, C6H2Cl2INO2, there are weak C-H?Cl inter-actions and I?O [3.387?(4)?Å] close contacts. These inter-actions form sheets in the ac plane, with the closest contact between adjacent planes occurring between inversion-related nitro O atoms [3.025?(8)?Å]. The molecule possesses mirror symmetry, with the halogen, N and C atoms all lying in the mirror plane. Hence, the dihedral angle between the benzene ring and the nitro group is 90°.

| S-EPMC4011245 | biostudies-literature

Crystal structure of 3,5-di-methyl-phenyl 2-nitro-benzene-sulfonate.

Project description:The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-di-methyl-phenol and 2-nitro-benzene-sulfonyl chloride. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S-O bond, with a C-S-O-C torsion angle of 84.68 (11)°. The mol-ecules form centrosymmetric dimers via π-π stacking inter-actions between 3,5-di-methyl-phenyl groups (centroid-centroid distance = 3.709 Å). An inter-molecular S=O⋯N inter-action between the sulfonyl and nitro groups, with an O⋯N distance of 2.9840 (18) Å, organizes the dimers into columns extending along [011]. These columns are further assembled into (111) layers through C-H⋯O inter-actions.

| S-EPMC4555383 | biostudies-literature

2,4-Bis(dimethyl-amino)-1,3,5-trimethyl-6-(nitro-oxy)borazine.

Project description:In the title compound, C7H21B3N6O3, the r.m.s. deviation of the borazine ring atoms is 0.019?Å. The dimethyl-amino groups are orientated at 41.80?(7) and 36.43?(7)° with respect to the borazine ring. The nitro-oxy group is almost normal to the borazine ring [dihedral angle = 85.33?(14)°]. The methyl C atom trans to the NO3 group is displaced by -0.512?(3)?Å from the ring plane, whereas the two ortho-methyl C atoms are displaced by 0.239?(3) and 0.178?(3)?Å.

| S-EPMC3647835 | biostudies-other

2,4,6-Trimethyl-1,3,5-tris-(morpholino-meth-yl)benzene.

Project description:In the title compound, C(24)H(39)N(3)O(3), the H atoms of the methyl groups are disordered over two positions, with site-occupation factors fixed at 0.5. The three morpholino groups are arranged in an asymmetrical fashion with respect to the anchoring mesitylene ring and adopt chair conformations. Inter-molecular C-H?? inter-actions link the mol-ecules into a one-dimensional chain structure.

| S-EPMC2961465 | biostudies-literature

2,4-Bis[(3-butyl-imidazol-3-ium-1-yl)meth-yl]-1,3,5-trimethyl-benzene bis-(hexa-fluoro-phosphate).

Project description:In the title molecular salt, C(25)H(38)N(4) (2+)·2PF(6) (-), one of the butyl groups and four F atoms in the basal plane of one of the PF(6) (-) octa-hedra are disordered over two sets of sites, with occupancy ratios of 0.704 (5):0.296 (5) and 0.71 (3):0.29 (3), respectively. The central benzene ring makes dihedral angles of 85.17 (12) and 81.97 (12)° with the terminal imidazole rings. In the crystal, cations and anions are linked together via inter-molecular C-H⋯F hydrogen bonds forming a three-dimensional network.

| S-EPMC3052114 | biostudies-literature

Crystal structure of N,N'-bis-(2,4-di-fluoro-benzo-yloxy)benzene-1,2:4,5-tetra-carboximide.

Project description:Mol-ecules of the title compound, C24H8F4N2O8, have Ci point-group symmetry in the crystal, as they lie on crystallographic inversion centres (Z' = 1/2). The di-fluoro-phenyl ring is disordered over two orientations; the final refined occupancy factors of the two components of disorder are 0.947 (4) and 0.053 (4). In the crystal, some Car-H⋯F inter-actions are present, which involve the most acidic H atom of the mol-ecule.

| S-EPMC5956342 | biostudies-literature

6-Chloro-2,4-bis-(dimethyl-amino)-1,3,5-trimethyl-borazine.

Project description:The borazine ring of the title mol-ecule, C(7)H(21)B(3)ClN(5), shows a mild distortion from a planar to a flattened boat conformation. Steric effects due to the methyl and dimethyl-amine substituents appear to be the cause of this distortion.

| S-EPMC3569828 | biostudies-literature

Crystal structure of creatininium 5-(2,4-di-nitro-phen-yl)-1,3-di-methyl-barbiturate monohydrate: a potential anti-convulsant agent.

Project description:In the anion of the title hydrated mol-ecular salt, C4H8N3O(+)·C12H9N4O7 (-)·H2O [systematic name: 2-amino-1-methyl-4-oxo-4,5-di-hydro-1H-imidazol-3-ium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate monohydrate], the 2,4-di-nitro-phenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37?Å] by 43.24?(8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-di-hydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015?Å. In the crystal, the anions and cations are linked via N-H?O hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via O-H?O hydrogen bonds involving the water mol-ecule, forming a three-dimensional framework. Within the framework, there are C-H?O hydrogen bonds present. The title mol-ecular salt displays anti-convulsant and hypnotic activities.

| S-EPMC4908519 | 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