Journal of Molecular Structure

• The 6-aryl-substituted 2-ferrocenylquinazolin-4-(3 H )-ones were synthesized and described • The XRD, DFT, Hirschfeld, and RDG-NCI calculations were used to examine intramolecular interactions. • Their crystal structures indicate that intermolecular N–H⋯O hydrogen bonds, C–H⋯π interactions, and π⋯π stacking are the principal determinants of crystal packing. • 4a and 4b had substitutional disord…