2,2,4-三甲基-2,3,4,5-四氢-1H-苯并[b][1,4]二氮杂䓬半水合物的晶体结构
Crystal structure of 2,2,4-trimethyl-2,3,4,5-tetra-hydro-1H-benzo[b][1,4]diazepine hemihydrate.
作者信息
Ezhilarasi K S, Akila A, Ponnuswamy S, Revathi B K, Usha G
机构信息
PG and Research Department of Physics, Queen Mary's College, Chennai-4, Tamilnadu, India.
PG and Research Department of Chemistry, Government Arts College, Coimbatore-18, Tamilnadu, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Jul 15;71(Pt 8):o570-1. doi: 10.1107/S2056989015013201. eCollection 2015 Aug 1.
The title compound, C12H18N2·0.5H2O, crystallizes with two independent organic mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The diazepine rings in each mol-ecule have a chair conformation. The dihedral angle between benzene ring and the mean plane of the diazepine ring is 21.15 (12)° in mol-ecule A and 17.42 (11)° in mol-ecule B. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯N hydrogen bonds, forming zigzag chains propagating along [001].
标题化合物C12H18N2·0.5H2O在不对称单元中与两个独立的有机分子（A和B）以及一个结晶水分子一起结晶。每个分子中的二氮杂环庚烷环呈椅式构象。苯环与二氮杂环庚烷环平均平面之间的二面角在分子A中为21.15 (12)°，在分子B中为17.42 (11)°。在晶体中，分子通过N-H⋯O和O-H⋯N氢键相连，形成沿[001]方向传播的锯齿链。
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