Structural elucidation and contribution of intermolecular interactions in O-hydroxy acyl aromatics: Insights from X-ray and Hirshfeld surface analysis

• Structural elucidation from X-ray data.
• Molecular structure of ortho-hydroxy acetophenone.
• Intermolecular interactions.
• Hirshfeld surface analysis.

An O-hydroxy acyl aromatics, namely 1,1′,1″-(2,4,6-trihydroxybenzene-1,3,5-triyl) triethanone (1) was synthesized and characterized by spectroscopic and single crystal X-ray structural studies with a detailed scrutiny of visualizing and exploring intermolecular interactions in molecular crystals through Hirshfeld surface. The crystal packing of (1) exhibits intermolecular π–π stacking interactions to generate a one-dimensional parallel stacked ribbon propagating along (0 0 1) direction. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to scrutinize molecular shapes. Crystal structure analysis supported with the Hirshfeld surface and fingerprint plots enabled the identification of the significant intermolecular interactions.

Single crystal X-ray structure and Hirshfeld surface analysis of O-hydroxy acyl aromatics allows a much more detailed scrutiny by displaying intermolecular interactions and quantifying them in 2D fingerprint plot within the crystalline state.Figure optionsDownload as PowerPoint slide