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

ABSTRACT: The title compound, C16H19N5O, is built up from a planar quinoxalinone ring system linked through a methyl-ene bridge to a 1,2,3-triazole ring, which in turn carries an n-butyl substituent. The triazole ring is inclined by 67.09 (4)° to the quinoxalinone ring plane. In the crystal, the mol-ecules form oblique stacks along the a-axis direction through inter-molecular C-HTrz⋯NTrz (Trz = triazole) hydrogen bonds, and offset π-stacking inter-actions between quinoxalinone rings [centroid-centroid distance = 3.9107 (9) Å] and π-π inter-actions, which are associated pairwise by inversion-related C-HDhydqn⋯π(ring) (Dhydqn = di-hydro-quinoxaline) inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (52.7%), H⋯N/N⋯H (18.9%) and H⋯C/C⋯H (17.0%) inter-actions.

SUBMITTER: Abad N 

PROVIDER: S-EPMC6281099 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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

Abad Nadeem N   Ramli Youssef Y   Hökelek Tuncer T   Sebbar Nada Kheira NK   Mague Joel T JT   Essassi El Mokhtar EM  

Acta crystallographica. Section E, Crystallographic communications 20181120 Pt 12

The title compound, C<sub>16</sub>H<sub>19</sub>N<sub>5</sub>O, is built up from a planar quinoxalinone ring system linked through a methyl-ene bridge to a 1,2,3-triazole ring, which in turn carries an <i>n</i>-butyl substituent. The triazole ring is inclined by 67.09 (4)° to the quinoxalinone ring plane. In the crystal, the mol-ecules form oblique stacks along the <i>a</i>-axis direction through inter-molecular C-H<sub>Trz</sub>⋯N<sub>Trz</sub> (Trz = triazole) hydrogen bonds, and offset π-stac  ...[more]

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