3-乙氧基-1-乙基-6-硝基喹喔啉-2(1)-酮的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 3-eth-oxy-1-ethyl-6-nitro-quinoxalin-2(1)-one.
作者信息
Yousra Seqqat, El Ghayati Lhoussaine, Hökelek Tuncer, Ouazzani Chahdi Fouad, Mague Joel T, Kandri Rodi Youssef, Sebbar Nada Kheira
机构信息
Laboratory of Applied Organic Chemistry, Faculty of Science and Technology, Sidi Mohammed Ben Abdullah University, Route d'Immouzzer, BP 2202, Fez, Morocco.
Laboratory of Heterocyclic Organic Chemistry, Medicines Science Research Center, Pharmacochemistry Competence Center, Mohammed V University in Rabat, Faculty of Sciences, Morocco.
出版信息
Acta Crystallogr E Crystallogr Commun. 2023 Sep 8;79(Pt 10):895-898. doi: 10.1107/S2056989023007624. eCollection 2023 Oct 1.
The asymmetric unit of the title compound, CHNO, consists of two mol-ecules differing to a small degree in their conformations. In the crystal, layers of mol-ecules are connected by weak C-H⋯O hydrogen bonds and slipped π-stacking inter-actions. These layers lie parallel to (10) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from H⋯H (43.5%) and H⋯O/O⋯H (30.8%) contacts. The density functional theory (DFT) optimized structure of the title compound at the B3LYP/ 6-311 G(d,p) level agrees well with the experimentally determined mol-ecular structure in the solid state.
标题化合物CHNO的不对称单元由两个构象略有不同的分子组成。在晶体中，分子层通过弱C-H⋯O氢键和滑移π-堆积相互作用相连。这些层平行于(10)面，并沿该平面的法线方向堆叠。 Hirshfeld表面分析表明，晶体堆积中最重要的贡献来自H⋯H（43.5%）和H⋯O/O⋯H（30.8%）接触。在B3LYP/6-311 G(d,p)水平下，标题化合物的密度泛函理论（DFT）优化结构与固态下实验测定的分子结构吻合良好。
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