What is it about?
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.
Featured Image
Photo by Terry Vlisidis on Unsplash
Read the Original
This page is a summary of: Crystal structure and Hirshfeld surface analysis of 3-ethoxy-1-ethyl-6-nitroquinoxalin-2(1H)-one, Acta Crystallographica Section E Crystallographic Communications, September 2023, International Union of Crystallography,
DOI: 10.1107/s2056989023007624.
You can read the full text:
Contributors
The following have contributed to this page