5-氯甲基-N-甲基-4-[(4-苯基-1,2,3-三唑-1-基)甲基]异恶唑烷-3-甲酰胺的晶体结构
Crystal structure of 5-chloro-methyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)meth-yl]isoxazolidine-3-carboxamide.
作者信息
Brahmi Jihed, Nasri Soumaya, Aouadi Kaïss, Jeanneau Erwann, Vidal Sébastien, Msaddek Moncef
机构信息
Université de Monastir, Laboratoire de Synthèse Hétérocyclique, Produits Naturels et Réactivités, Faculté des Sciences de Monastir, Avenue de l'Environnement, 5000 Monastir, Tunisia.
Laboratoire de Physico-chimie des Matériaux, Faculté des Sciences de Monastir, Avenue de l'Environnement, 5019 Monastir, University of Monastir, Tunisia.
出版信息
Acta Crystallogr E Crystallogr Commun. 2016 Feb 20;72(Pt 3):378-81. doi: 10.1107/S2056989016002784. eCollection 2016 Mar 1.
The title compound, C15H18ClN5O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules, the isoxazolidine rings have an envelope conformation with the O atoms at the flap positions. Each mol-ecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering. Their conformations are significantly different, for example in mol-ecule A the phenyl ring is inclined to the triazole ring by 32.5 (2)°, while in mol-ecule B the corresponding dihedral angle is 10.7 (2)°. In the crystal, the A and B mol-ecules are linked via an N-H⋯O and a C-H⋯O hydrogen bond. These units are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the slabs.
标题化合物C₁₅H₁₈ClN₅O₂在不对称单元中以两个独立分子（A和B）结晶。在这两个分子中，异恶唑烷环具有信封式构象，O原子位于瓣片位置。每个分子有三个立体中心，构型为2(S)、3(S)和4(R)，经共振散射确认。它们的构象有显著差异，例如在分子A中，苯环与三唑环的夹角为32.5 (2)°，而在分子B中，相应的二面角为10.7 (2)°。在晶体中，A和B分子通过一个N-H⋯O和一个C-H⋯O氢键相连。这些单元通过C-H⋯O和C-H⋯N氢键相连，形成平行于ab平面的层板。层板内存在C-H⋯π相互作用。
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