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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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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