Crystal structure and Hirshfeld surface analysis of 3-ethoxy-1-ethyl-6-nitroquinoxalin-2(1H)-one

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The asymmetric unit of the title compound, C12H13N3O4, consists of two mol­ecules differing to a small degree in their conformations. In the crystal, layers of mol­ecules are connected by weak C—H⋯O hydrogen bonds and slipped π-stacking inter­actions. These layers lie parallel to (10[\overline{1}]) 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 mol­ecular structure in the solid state.

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Photo by Terry Vlisidis on Unsplash

Photo by Terry Vlisidis on Unsplash