Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole

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Maharramov A., Shikhaliyev N. Q., Abdullayeva A., Atakishiyeva G. T., Niyazova A., Khrustalev V. N., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.79, pp.905-909, 2023 (ESCI)

• Publication Type: Article / Article
• Volume: 79
• Publication Date: 2023
• Doi Number: 10.1107/s2056989023007855
• Journal Name: Acta Crystallographica Section E: Crystallographic Communications
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.905-909
• Keywords: crystal structure, hydrogen bonds, azido group, 2H-1,2,3-triazole, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

Abstract

In the title compound, C16H13N7O2, the 3,5-dimethylphenyl and 4-nitrophenyl 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 molecules are linked by C—H. . . N hydrogen bonds and π–π stacking interactions [centroid-to-centroid distances = 3.7295 (9) and 3.7971 (9) Å], forming ribbons along the baxis direction. These ribbons are connected to each other by weak van der Waals interactions 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 HH (31.5%), NH/H. . .N (19.2%), OH/H/O (14.5%), N. . . C/C. . . C (10.9%) and C. . .H/HC (10.2%) contacts.