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1-[(1-辛基-1H-1,2,3-三唑-4-基)甲基]-3-苯基-1,2-二氢喹喔啉-2(1H)-酮的合成、晶体结构及 Hirshfeld 表面分析

Synthesis, crystal structure and Hirshfeld surface analysis of 1-[(1-octyl-1-1,2,3-triazol-4-yl)methyl]-3-phenyl-1,2-di-hydro-quinoxalin-2(1)-one.

作者信息

Abad Nadeem, Mague Joel T, Kalonji Mubengayi Camille, Alsubari Abdulsalam, Essassi El Mokhtar, Ramli Youssef

机构信息

Laboratory of Medicinal Chemistry Drug Sciences Research Center Faculty of Medicine and Pharmacy Mohammed V University in Rabat Morocco.

Laboratory of Heterocyclic Organic Chemistry, Faculty of Sciences, Mohammed V University, Rabat, Morocco.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Aug 9;80(Pt 9):936-941. doi: 10.1107/S2056989024007746. eCollection 2024 Sep 1.

Abstract

In the title mol-ecule, CHNO, the di-hydro-quinoxaline unit is not quite planar (r.m.s. deviation = 0.030 Å) as there is a dihedral angle of 2.69 (3)° between the mean planes of the constituent rings and the mol-ecule adopts a hairpin conformation. In the crystal, the polar portions of the mol-ecules are associated through C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) and C=O⋯π(ring) inter-actions, forming thick layers parallel to the plane and with the -octyl groups on the outside surfaces.

摘要

在标题分子CHNO中,二氢喹喔啉单元并非完全平面(均方根偏差 = 0.030 Å),因为组成环的平均平面之间存在2.69 (3)°的二面角,且分子呈发夹构象。在晶体中,分子的极性部分通过C-H⋯O和C-H⋯N氢键以及C-H⋯π(环)和C=O⋯π(环)相互作用相连,形成平行于 平面的厚层,且 - 辛基位于外表面。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ddb3/11389679/19f0278f6b5e/e-80-00936-fig1.jpg

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