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

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)degrees, respectively, and to one another by 2.16 (7)degrees. In the crystal, the molecules are linked by C-H center dot center dot center dot N hydrogen bonds and pi-pi stacking interactions [centroid-to-centroid distances = 3.7295 (9) and 3.7971 (9) angstrom], forming ribbons along the b-axis 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 H...H (31.5%), N center dot center dot center dot H/H center dot center dot center dot N (19.2%), O center dot center dot center dot H/H center dot center dot center dot O (14.5%), N center dot center dot center dot C/C center dot center dot center dot C (10.9%) and C center dot center dot center dot H/H center dot center dot center dot C (10.2%) contacts.

Automated summary

In this compound, there are interactions between different rings and molecules, forming a chain-like structure connected by weak van der Waals interactions.