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

Yousra S., El Ghayati L., HÖKELEK T., Chahdi F. O., Mague J. T., Rodi Y. K., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.79, pp.895-898, 2023 (ESCI) identifier identifier


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-HO hydrogen bonds and slipped π-stacking interactions. These layers lie parallel to (101) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from HH (43.5%) and HO/OH (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.