X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene

Single crystal XRD structure of the title compound reveals that the molecule adopt non-planar structure. The molecule is puckered with the total puckering amplitude of (Q) = 0.368(3)Å. Crystals of the title molecules are interconnected by intermolecular O–H⋯O and C–H⋯O interactions to develop 1D chains extending infinitely along the crystallographic a-axis. The intermolecular interactions were explored by Hirshfeld surfaces and their associated fingerprint graphs are obtained which revealed that the H⋯H and H⋯C pairs of inter atomic contacts were pre-dominant in the crystal packing of title compound. The energy of intermolecular interactions are computed using the accurate energy density model of B3LYP/6–31 G(d,p).