Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one

In the title molecule, C16H14N2O, the dihydroquinoxaline 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%) interactions. 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.

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Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one

Ati

Chkirate

Mashrai

et al. 2021

Acta Cryst E

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Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1H)-one

Abstract: The title compound is built up from a planar quinoxalinone ring system linked through a methylene bridge to a 1,2,3-triazole ring, which is inclined by 67.09 (4)° to the quinoxalinone ring plane.

Cited by 1 publication

References 32 publications

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one

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Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1H)-one

Abstract: The title compound is built up from a planar quinoxalinone ring system linked through a methyl­ene bridge to a 1,2,3-triazole ring, which is inclined by 67.09 (4)° to the quinoxalinone ring plane.

Cited by 1 publication

References 32 publications

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one

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Abstract: The title compound is built up from a planar quinoxalinone ring system linked through a methylene bridge to a 1,2,3-triazole ring, which is inclined by 67.09 (4)° to the quinoxalinone ring plane.