1.
Acta Crystallogr E Crystallogr Commun
; 77(Pt 4): 396-401, 2021 Apr 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33936764
RESUMO
In the title mol-ecule, C13H13N3O, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28â (14)°. In the crystal, N-Hâ¯N hydrogen bonds between neighboring benzimidazole rings form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (48.8%), Hâ¯C/Câ¯H (20.9%) and Hâ¯N/Nâ¯H (19.3%) inter-actions. The optimized structure calculated using density functional theory at the B3LYP/6-311â G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied mol-ecular orbital (HOMO) and lowest unoccupied mol-ecular orbital (LUMO) energy gap is 4.9266â eV.