Al Ati Gamal, Chkirate Karim, Mashrai Ashraf, Mague Joel T, Ramli Youssef, Achour Redouane, Essassi El Mokhtar
Laboratory of Heterocyclic Organic Chemistry URAC 21, Pharmacochemistry Competence Center, Av. Ibn Battouta, BP 1014, Faculty of Sciences, Mohammed V University, Rabat, Morocco.
Department of Pharmacy, University of Science and Technology, Ibb Branch, Ibb, Yemen.
Acta Crystallogr E Crystallogr Commun. 2021 Jan 1;77(Pt 1):18-22. doi: 10.1107/S2056989020015819.
In the title mol-ecule, CHNO, the di-hydro-quinoxaline moiety is not planar as there is a dihedral angle of 4.51 (5)° between the constituent rings. In the crystal, C-H⋯O hydrogen bonds form helical chains about the crystallographic 2 screw axis in the -axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (51.7%), H⋯C/C⋯H (26%) and H⋯O/O⋯H (8.5%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 3.8918 eV.
在标题分子CHNO中，二氢喹喔啉部分不是平面的，因为组成环之间的二面角为4.51 (5)°。在晶体中，C-H⋯O氢键沿c轴方向围绕晶体学2螺旋轴形成螺旋链。 Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H（51.7%）、H⋯C/C⋯H（26%）和H⋯O/O⋯H（8.5%）相互作用。将使用密度泛函理论（DFT）在B3LYP/6-311 G(d,p)水平计算的优化结构与固态下实验测定的结构进行比较。计算得到的HOMO-LUMO能隙为3.8918 eV。
