Chouguiat Louisa, Boulcina Raouf, Bouacida Sofiane, Merazig Hocine, Debache Abdelmadjid
Laboratoire de Synthèse des Molécules d'Intérêts Biologiques, Département de Chimie, Faculté des Sciences Exactes, Université de Constantine 1, 25000 Constantine, Algeria.
Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, CHEMS, Université Constantine 1, 25000 , Algeria ; Département Sciences de la Matière, Faculté des Sciences Exactes et Sciences de la Nature et de la Vie, Université Oum El Bouaghi 04000, Algeria.
Acta Crystallogr Sect E Struct Rep Online. 2014 Jul 11;70(Pt 8):o863-4. doi: 10.1107/S1600536814015645. eCollection 2014 Aug 1.
The title compound, C21H18N2O4, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitro-benzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.72 (15) and 82.69 (15)°, respectively, in mol-ecule A, and 85.79 (15) and 87.72 (15)°, respectively, in mol-ecule B. The main difference in the conformation of the two mol-ecules concerns the dihedral angle between the nitro-benzyl ring and the phenyl ring, viz. 79.67 (18) in mol-ecule A and 71.13 (18)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked by an O-H⋯O hydrogen bond. These units are then linked via C-H⋯O hydrogen bonds, forming sheets lying parallel to (010). Further C-H⋯O hydrogen bonds link the sheets to form a three-dimensional network. There are also O-H⋯π and C-H⋯π inter-actions present, reinforcing the three-dimensional structure.
标题化合物C₂₁H₁₈N₂O₄在不对称单元中以两个独立分子（A和B）结晶。在两个分子中，恶嗪环均呈信封式构象，以羟基取代的C原子为瓣。在分子A中，硝基苄基环和苯环与苯并恶嗪环系的平均平面几乎垂直，二面角分别为85.72 (15)°和82.69 (15)°；在分子B中，相应的二面角分别为85.79 (15)°和87.72 (15)°。两个分子构象的主要差异在于硝基苄基环和苯环之间的二面角，即分子A中为79.67 (18)°，分子B中为71.13 (18)°。在晶体中，A分子和B分子通过O—H⋯O氢键相连。这些单元再通过C—H⋯O氢键相连，形成平行于(010)的片层。进一步的C—H⋯O氢键将这些片层连接起来，形成三维网络。此外，还存在O—H⋯π和C—H⋯π相互作用，加强了三维结构。
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