5-氧代-4-苯基-5,6-二氢-4H-1,3,4-恶二嗪-2-羧酸乙酯
Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.
作者信息
Shubakara K, Srikantamurthy N, Mahendra M, Umesha K B
机构信息
Department of Chemistry, Yuvaraja's College, University of Mysore, Mysore 570 005, India.
Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570 006, India.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2014 May 17;70(Pt 6):o661. doi: 10.1107/S1600536814011106. eCollection 2014 Jun 1.
The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol-ecules. In each mol-ecule, the oxadiazine ring has a flattened envelope conformation with the methyl-ene C atom as the flap atom, and the eth-oxy-carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O-C-C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and stacked in a double-column along the a-axis direction.
标题化合物C₁₂H₁₂N₂O₄的不对称单元由两个独立分子组成。在每个分子中，恶二嗪环具有扁平的信封构象，以亚甲基C原子作为折叶原子，且乙氧羰基单元相对于恶二嗪环处于顺式共平面构象，O-C-C=O扭转角为1.9（4）°和2.5（4）°。恶二嗪环的平均平面与苯环之间的二面角分别为80.07（13）°和42.98（14）°。在晶体中，分子通过C-H⋯O氢键相连，并沿a轴方向堆积成双排。
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