5-二氯乙酰基-4-甲基-2,3,4,5-四氢-1H-1,5-苯并二氮杂䓬-2-酮半水合物
5-Dichloro-acetyl-4-methyl-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one hemihydrate.
作者信息
Ravichandran K, Sakthivel P, Ponnuswamy S, Shalini M, Ponnuswamy M N
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2009 Sep 26;65(Pt 10):o2551-2. doi: 10.1107/S1600536809036940.
There are two crystallographically independent organic mol-ecules in the asymmetric unit of the title compound, C(12)H(12)Cl(2)N(2)O(2)·0.5H(2)O. The benzodiazepine ring adopts a distorted boat conformation in both molecules. The crystal packing is controlled by N-H⋯O, C-H⋯O and O-H⋯O intra- and inter-molecular hydrogen bonds. A graph-set motif of R(3) (3)(14) dimer formation by a combination of N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds stabilizes the mol-ecules and extends along a axis.
在标题化合物C(12)H(12)Cl(2)N(2)O(2)·0.5H(2)O的不对称单元中有两个晶体学独立的有机分子。两个分子中的苯并二氮杂环均呈扭曲的船式构象。晶体堆积由分子内和分子间的N-H⋯O、C-H⋯O和O-H⋯O氢键控制。由N-H⋯O、O-H⋯O和C-H⋯O氢键组合形成的R(3)(3)(14)二聚体的图形集基序使分子稳定并沿a轴延伸。
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