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2-(2-Amino-4-nitro-phen-yl)-7-nitro-4H-3,1-benzoxazin-4-one.

ABSTRACT: In the title compound, C14H8N4O6, the benzoxazin-4-one fused-ring system (r.m.s. deviation = 0.018?Å) is coplanar with the attached benzene ring [dihedral angle = 0.81?(4)°], there being an intra-molecular N-H?N hydrogen bond between them. Each nitro group is twisted out of the plane of the attached benzene ring [O-N-C-C torsion angles = 167.94?(11) and 170.38?(11)°]. In the crystal, amine-nitro N-H?O hydrogen bonds lead to centrosymmetric dimeric aggregates that are connected into a three-dimensional architecture by oxazin-yl-nitro C-H?O and ?-? inter-actions [inter-centroid distance between the oxazinyl and terminal benzene rings = 3.5069?(7)?Å].

SUBMITTER: Tiekink ER

PROVIDER: S-EPMC3998318 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

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2-(2-Amino-4-nitro-phen-yl)-7-nitro-4H-3,1-benzoxazin-4-one.

Tiekink Edward R T ER Wardell James L JL

Acta crystallographica. Section E, Structure reports online 20140118 Pt 2

In the title compound, C14H8N4O6, the benzoxazin-4-one fused-ring system (r.m.s. deviation = 0.018 Å) is coplanar with the attached benzene ring [dihedral angle = 0.81 (4)°], there being an intra-molecular N-H⋯N hydrogen bond between them. Each nitro group is twisted out of the plane of the attached benzene ring [O-N-C-C torsion angles = 167.94 (11) and 170.38 (11)°]. In the crystal, amine-nitro N-H⋯O hydrogen bonds lead to centrosymmetric dimeric aggregates that are connected into a three-dimen ...[more]

PMID: 24764879

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