Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide

Using X-ray diffraction, IR spectroscopy, and quantum chemistry [B3LYP/6–311 +  + G**, AIM], the molecular and supramolecular structures and association of 5-phenyl-1H-pyrrole-2-carbonyl azide were studied in detail. The motives for the formation of supramolecular and crystal structures have been established. A topological analysis of non-valent interactions in the crystal was carried out. A probable reason has been established for the relatively low sensitivity of 5-phenyl-1H-pyrrole-2-carbonyl azide to ionizing ultraviolet and X-ray radiation compared to other pyrrole-2-carbonyl azides. Indeed, the relative stability of the new pyrrolazide lies in the organization of associative dimeric structures, in the formation of which the nitrogen atoms of the azide fragment participate through hydrogen bonds.