Examining the Non-Covalent Interactions for Two Polymorphs of a 2,1,3-benzoxadiazole Derivative

Two polymorphs of a benzoxadiazole derivative were examined to determine the interactions leading formation two distinct crystalline forms. Hirshfeld surface analysis was used establish and contrast in samples. Fingerprints derived from distinguish lead discovering different crystals. π interactions, specifically, π-hole with nitro moiety, found play an important role crystal structure. Further, carbonyl π-stacking contribute overall relative stability conformational polymorphs. Calculated energy frameworks help visualize between molecules structure, supported by understanding individual interactions. The experimental data supplemented theoretical studies through these heterocyclic systems.