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Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-di-methyl-phen-yl)-5-(4-nitro-phen-yl)-2H-1,2,3-triazole.

ABSTRACT: In the title compound, C16H13N7O2, the 3,5-di-methyl-phenyl and 4-nitro-phenyl rings are inclined to the central 2H-1,2,3-triazole ring by 1.80 (7) and 1.79 (7)°, respectively, and to one another by 2.16 (7)°. In the crystal, the mol-ecules are linked by C-H⋯N hydrogen bonds and π-π stacking inter-actions [centroid-to-centroid distances = 3.7295 (9) and 3.7971 (9) Å], forming ribbons along the b-axis direction. These ribbons are connected to each other by weak van der Waals inter-actions and the stability of the crystal structure is ensured. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (31.5%), N⋯H/H⋯N (19.2%), O⋯H/H⋯O (14.5%), N⋯C/C⋯C (10.9%) and C⋯H/H⋯C (10.2%) contacts.

SUBMITTER: Maharramov A 

PROVIDER: S-EPMC10561200 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-di-methyl-phen-yl)-5-(4-nitro-phen-yl)-2<i>H</i>-1,2,3-triazole.

Maharramov Abel A   Shikhaliyev Namiq Q NQ   Abdullayeva Afaq A   Atakishiyeva Gulnar T GT   Niyazova Ayten A   Khrustalev Victor N VN   Gahramanova Shahnaz I SI   Atioğlu Zeliha Z   Akkurt Mehmet M   Bhattarai Ajaya A  

Acta crystallographica. Section E, Crystallographic communications 20230914 Pt 10

In the title compound, C<sub>16</sub>H<sub>13</sub>N<sub>7</sub>O<sub>2</sub>, the 3,5-di-methyl-phenyl and 4-nitro-phenyl rings are inclined to the central 2<i>H</i>-1,2,3-triazole ring by 1.80 (7) and 1.79 (7)°, respectively, and to one another by 2.16 (7)°. In the crystal, the mol-ecules are linked by C-H⋯N hydrogen bonds and π-π stacking inter-actions [centroid-to-centroid distances = 3.7295 (9) and 3.7971 (9) Å], forming ribbons along the <i>b</i>-axis direction. These ribbons are connected  ...[more]

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