Akkurt Mehmet, Marae Islam S, Mague Joel T, Mohamed Shaaban K, Bakhite Etify A, Al-Waleedy Safiyyah A H
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
Chemistry Department, Faculty of Science, Assiut University, 71516 Assiut, Egypt.
Acta Crystallogr E Crystallogr Commun. 2021 Apr 13;77(Pt 5):527-531. doi: 10.1107/S2056989021003674. eCollection 2021 May 1.
In the title mol-ecule, CHClNOS, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar while the cyclo-hexene ring adopts a twist-boat conformation. The two 4-chloro-phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intra-molecular O-H⋯O hydrogen bond. The crystal packing consists of layers parallel to the plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (37.3%), Cl⋯H/H⋯Cl (17.6%), O⋯H/H⋯O (11.1%), C⋯H/H⋯C (10.9%) and N⋯H/H⋯N (9.7%) inter-actions.
在标题分子CHClNOS中,四氢异喹啉单元的杂环部分是平面的,而环己烯环呈扭船构象。两个4-氯苯基从该单元的一侧伸出,而羟基和乙酰基从相反侧伸出并形成分子内O-H⋯O氢键。晶体堆积由平行于 平面的层组成。对晶体结构的 Hirshfeld 表面分析表明,对晶体堆积最重要的贡献来自H⋯H(37.3%)、Cl⋯H/H⋯Cl(17.6%)、O⋯H/H⋯O(11.1%)、C⋯H/H⋯C(10.9%)和N⋯H/H⋯N(9.7%)相互作用。