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

In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C(20)H(23)NO, the piperidine ring adopts a distorted boat conformation, while the phenyl rings subtend a dihedral angle 65.1 (2)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into chains exten...

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Detalles Bibliográficos
Autores principales: Periyannan, P., Beemarao, M., Karthik, K ., Ponnuswamy, S., Ravichandran, K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819451/
https://www.ncbi.nlm.nih.gov/pubmed/35145747
http://dx.doi.org/10.1107/S2056989022000275
Descripción
Sumario:In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C(20)H(23)NO, the piperidine ring adopts a distorted boat conformation, while the phenyl rings subtend a dihedral angle 65.1 (2)°. In the crystal, mol­ecules 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 inter­molecular inter­actions, indicating that the important contributions to the crystal packing are from H⋯H (73.2%), C⋯H (18.4%) and O⋯H (8.4%) inter­actions.