Crystal structure, DFT and Hirshfeld surface analysis of N -acetyl- t -3-methyl- r -2, c -6-di-phenyl-piperidine
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 a...
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| Published in | Acta crystallographica. Section E, Crystallographic communications Vol. 78; no. Pt 2; pp. 179 - 183 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
International Union of Crystallography
01.01.2022
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| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. 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.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. In the title compound, 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. 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. |
| Author | Beemarao, M Ponnuswamy, S Ravichandran, K Periyannan, P Karthik, K |
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| Keywords | crystal structure 2,6-substituted piperidine DFT hydrogen bonds |
| Language | English |
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| Snippet | 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,... In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C20H23NO, the piperidine ring adopts a distorted boat conformation,... In the title compound, 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... |
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| Title | Crystal structure, DFT and Hirshfeld surface analysis of N -acetyl- t -3-methyl- r -2, c -6-di-phenyl-piperidine |
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