Crystal structure, DFT and Hirshfeld surface analysis of N -acetyl- t -3-methyl- r -2, c -6-di-phenyl-piperidine

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 78; no. Pt 2; pp. 179 - 183
• Main Authors: Periyannan, P, Beemarao, M, Karthik, K, Ponnuswamy, S, Ravichandran, K
• Format: Journal Article
• Language: English
• Published: England International Union of Crystallography 01.01.2022
• Subjects: Research Communications; crystal structure; 2,6-substituted piperidine; DFT; hydrogen bonds
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989022000275

In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C H NO, the piperidine ring adopts a distorted boat conformation, while the phenyl rings subtend a dihedral angle 65.1 (2)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into chains extending along the axis direction. The DFT/B3LYP/6-311 G(d,p) method was used to determine the HOMO-LUMO energy levels. A Hirshfeld surface analysis was conducted to verify the contributions of the different inter-molecular inter-actions, indicating that the important contributions to the crystal packing are from H⋯H (73.2%), C⋯H (18.4%) and O⋯H (8.4%) inter-actions.