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β-双-[(5-氯-2-氧代-2,3-二氢-苯并[c]恶唑-3-基)甲基]-2-苯基乙胺的晶体结构与理论研究

Crystal structure and theoretical study of ,-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine.

作者信息

Aydın Abdullah, Soyer Zeynep, Akkurt Mehmet, Büyükgüngör Orhan

机构信息

Department of Mathematics and Science Education, Faculty of Education, Kastamonu University, 37200 Kastamonu, Turkey.

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ege University, 35100 Izmir, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Apr 27;74(Pt 5):757-760. doi: 10.1107/S2056989018005984. eCollection 2018 May 1.

Abstract

In the mol-ecular structure of the title compound, CHClNO, the three C atoms of the central ,-di-methyl-methanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3)-one groups and to the methyl C atom of the methyl-benzene group. One of the nine-membered 2,3-di-hydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-di-hydro-1,3-benzoxazole ring, subtending dihedral angles of 89.29 (16) and 85.41 (18)°, respectively. The crystal structure features C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å].

摘要

在标题化合物CHClNO的分子结构中,中心二甲基甲胺部分的三个C原子与两个5-氯-1,3-苯并恶唑-2(3)-酮基团的N原子以及甲苯基团的甲基C原子相连。九个成员的2,3-二氢-1,3-苯并恶唑环之一与苯环几乎相互平行,二面角为5.30 (18)°,但它们与另一个九个成员的2,3-二氢-1,3-苯并恶唑环的平均平面几乎垂直,二面角分别为89.29 (16)°和85.41 (18)°。晶体结构具有C-H⋯O氢键和π-π堆积相互作用[质心到质心距离 = 3.5788 (19) Å,滑移 = 0.438和3.7773 (16) Å,滑移 = 0.716 Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d3d/5947503/2a7d56ef4f63/e-74-00757-fig1.jpg

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