消旋-3-(4-氯苯基)-3a,4-二氢-3H-色烯并[4,3-c]异恶唑-3a-腈
rac-3-(4-Chloro-phen-yl)-3a,4-di-hydro-3H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.
作者信息
Paramasivam S, Srinivasan J, Seshadri P R, Bakthadoss M
机构信息
Post Graduate and Research Department of Physics, Agurchand Manmull Jain College, Chennai 600 114, India.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 13;69(Pt 5):o716. doi: 10.1107/S1600536813009653. Print 2013 May 1.
The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17 (5)°. The mol-ecular conformation features a weak C-H⋯O contact. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules, forming chains along the a-axis direction.
标题化合物C17H11ClN2O2含有两个手性碳原子，以消旋体形式结晶于一个中心对称的空间群中。吡喃环和异恶唑环分别采取沙发式和扭曲构象。苯环与通过吡喃环近共面原子的平均平面之间的二面角为4.17 (5)°。分子构象具有一个弱的C-H⋯O接触。在晶体中，C-H⋯O氢键连接分子，沿a轴方向形成链状结构。
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