Synthesis, Crystal Structure, Hirshfeld Surface Analysis And Energy Framework Calculations Of Trans-3,7,9,9-Tetramethyl-10-(Prop-2-Yn-1-Yl)-1,2,3,4,4a,9,9a,10-Octahyd Roacridine

The title heterocyclic compound, C20H27N, has been prepared in good yield (72%) via a BiCl3-catalyzed cationic Povarov reaction between N-propargyl-4-methylaniline and (+/-)-citronellal. The X-ray single-crystal study indicates that the structure consists of molecules connected by C-H center dot center dot center dot pi contacts to produce chains, which pack in a sandwich-herringbone fashion along the b-axis direction. Hirshfeld surface analysis indicates that H center dot center dot center dot H interactions dominate by contributing 79.1% to the total surface. Energy frameworks and DFT calculations indicate a major contribution of dispersive forces to the total interaction energy.