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Crystal Structure, Hirshfeld Surface Analysis and DFT Study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one

Overview
Journal Acta Crystallogr E Crystallogr Commun
Date 2021 Feb 1
PMID 33520276
Citations 6
Authors
Gamal Al Ati
Karim Chkirate
Ashraf Mashrai
Joel T Mague
Youssef Ramli
Redouane Achour
El Mokhtar Essassi
Affiliations
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Abstract

In the title mol-ecule, CHNO, the di-hydro-quinoxaline moiety is not planar as there is a dihedral angle of 4.51 (5)° between the constituent rings. In the crystal, C-H⋯O hydrogen bonds form helical chains about the crystallographic 2 screw axis in the -axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (51.7%), H⋯C/C⋯H (26%) and H⋯O/O⋯H (8.5%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 3.8918 eV.

Citing Articles

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Coordination complexes constructed from pyrazole-acetamide and pyrazole-quinoxaline: effect of hydrogen bonding on the self-assembly process and antibacterial activity.

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