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Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one.

ABSTRACT: In the title mol-ecule, C₁₆H₁₄N₂O, 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 2₁ screw axis in the b-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.

SUBMITTER: Al Ati G

PROVIDER: S-EPMC7784057 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one.

Al Ati Gamal G Chkirate Karim K Mashrai Ashraf A Mague Joel T JT Ramli Youssef Y Achour Redouane R Essassi El Mokhtar EM

Acta crystallographica. Section E, Crystallographic communications 20210101 Pt 1

In the title mol-ecule, C16H14N2O, 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 21 screw axis in the b-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 ...[more]

PMID: 33520276

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