Crystal structure and Hirshfeld surface analysis of 3-eth-oxy-1-ethyl-6-nitro-quinoxalin-2(1H)-one.

3-乙氧基-1-乙基-6-硝基喹喔啉-2(1H)-酮的晶体结构和Hirshfeld表面分析

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作者:Yousra Seqqat, El Ghayati Lhoussaine, Hökelek Tuncer, Ouazzani Chahdi Fouad, Mague Joel T, Kandri Rodi Youssef, Sebbar Nada Kheira
The asymmetric unit of the title compound, C(12)H(13)N(3)O(4), 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.

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