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

ABSTRACT: In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C₂₀H₂₃NO, 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 b-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.

SUBMITTER: Periyannan P 

PROVIDER: S-EPMC8819451 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature