Quantifying intermolecular interaction of anthrylidene methyl arjunolate: Insights from Hirshfeld surface analysis

An anthrilidine derivative of arjunolic acid, namely, anthrylidene methyl arjunolate (1) have been synthesized and characterized by X-ray structural studies with a detailed analysis of Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions in building self-assembled framework. The central six member fused ring, which is flattened due to the presence of a CC double bond, adopts a sofa conformation, whereas other fused six member rings assumes chair conformations. All the fused rings have trans fusion except one ring junction, which is in cis fusion. The crystal packing of (1) exhibits intermolecular OH⋯O and CH⋯O hydrogen bonds forming R33(7) ring motif and are further linked through CH⋯π (arene) bonds to generate a framework. The fingerprint plots enabled to decode intermolecular interaction types present in the title crystal structure and the structures retrieved from the Cambridge Structural Database (CSD). A comparison of Hirshfeld surface in the title compound with similar structure retrieved from the CSD has been presented.

► Structural elucidation.
► Arjunolic acid derivative.
► Non-covalent interaction.
► Hirshfeld surface.
► Fingerprint plot.