2-（2-氨基-4-硝基-苯基）-7-硝基-4H-3,1-苯并恶嗪-4-酮
2-(2-Amino-4-nitro-phen-yl)-7-nitro-4H-3,1-benzoxazin-4-one.
作者信息
Tiekink Edward R T, Wardell James L
机构信息
Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.
Fundação Oswaldo Cruz, Instituto de Tecnologia em, Fármacos-Farmanguinhos, R. Sizenando Nabuco, 100, Manguinhos 21041-250, Rio de Janeiro, RJ, Brazil ; Chemistry Department, University of Aberdeen, Old Aberdeen AB24 3UE, Scotland.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2014 Jan 18;70(Pt 2):o158-9. doi: 10.1107/S1600536814000609. eCollection 2014 Feb 1.
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 π-π inter-actions [inter-centroid distance between the oxazinyl and terminal benzene rings = 3.5069 (7) Å].
在标题化合物C₁₄H₈N₄O₆中，苯并恶嗪-4-酮稠环体系（均方根偏差 = 0.018 Å）与相连的苯环共面[二面角 = 0.81 (4)°]，它们之间存在分子内N-H⋯N氢键。每个硝基均扭曲于相连苯环的平面之外[O-N-C-C扭转角 = 167.94 (11)°和170.38 (11)°]。在晶体中，胺-硝基N-H⋯O氢键导致形成中心对称的二聚体聚集体，这些聚集体通过恶嗪基-硝基C-H⋯O和π-π相互作用连接成三维结构[恶嗪基与末端苯环之间的质心间距 = 3.5069 (7) Å]。
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