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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

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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

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

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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.

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