Synthesis, 2D NMR, crystal structure, Hirshfeld surface, stereochemical and DFT studies of 4,8,9,10-tetraaryl-1,3-diazaadamantan-6-one O-methoxy oximes

•The effect of 1,3 allylic interaction between the oxime oxygen and H-5e has been observed with the help of 2D NMR.•Single crystal XRD analysis confirms C−H···Cl interaction majorly present in the crystal packing.•The Quantum Chemical calculations were performed using DFT/B3LYP/6-311 G (d, p) level of theory.•HOMO, LUMO energies, Molecular Electrostatic Potential (MEP) and Fukui functions were calculated.