1.
Acta Crystallogr E Crystallogr Commun
; 79(Pt 10): 895-898, 2023 Oct 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37817954
RESUMO
The asymmetric unit of the title compound, C12H13N3O4, 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-Hâ¯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 Hâ¯H (43.5%) and Hâ¯O/Oâ¯H (30.8%) contacts. The density functional theory (DFT) optimized structure of the title compound at the B3LYP/ 6-311â G(d,p) level agrees well with the experimentally determined mol-ecular structure in the solid state.