2-(2,4-二氧代-6-甲基-吡喃-3-亚基)-4-(4-羟基-苯基)-2,3,4,5-四氢-1,5-苯并二氮杂䓬的合成与晶体结构
Synthesis and crystal structure of 2-(2,4-dioxo-6-methyl-pyran-3-yl-idene)-4-(4-hy-droxy-phen-yl)-2,3,4,5-tetra-hydro-1-1,5-benzodiazepine.
作者信息
Faraj Imane, El Ghayati Lhoussaine, Blacque Olivier, Hökelek Tuncer, Mazzah Ahmed, Essassi El Mokhtar, Sebbar Nada Kheira
机构信息
Laboratory of Heterocyclic Organic Chemistry Medicines Science Research Center Pharmacochemistry Competence Center Mohammed V University in Rabat Faculté des Sciences Av Ibn Battouta BP 1014 Rabat Morocco.
University of Zurich, Department of Chemistry, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.
出版信息
Acta Crystallogr E Crystallogr Commun. 2025 Apr 8;81(Pt 5):381-384. doi: 10.1107/S2056989025003032. eCollection 2025 May 1.
The title compound, CHNO, contains non-planar diazepine (in a boat-sofa conformation) and pyran (envelope) rings. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, enclosing (16) and (24) ring motifs, to generate [110] chains. Very weak π-π stacking inter-actions between the phenyl rings of adjacent mol-ecules with an inter-centroid distance of 4.0264 (9) Å help to consolidate a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (45.1%), H⋯O/O⋯H (23.2%) and H⋯C/C⋯H (19.2%) inter-actions.
标题化合物CHNO包含非平面的二氮杂卓（呈船式-沙发式构象）和吡喃（信封式）环。在晶体中，O-H⋯O和N-H⋯O氢键连接分子，形成(16)和(24)环模式，产生[110]链。相邻分子的苯环之间存在非常弱的π-π堆积相互作用，质心间距为4.0264 (9) Å，有助于巩固三维结构。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（45.1%）、H⋯O/O⋯H（23.2%）和H⋯C/C⋯H（19.2%）相互作用。
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