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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2022
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| 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 |
| _version_ | 1784646064973807616 |
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| author | Periyannan, P. Beemarao, M. Karthik, K . Ponnuswamy, S. Ravichandran, K. |
| author_facet | Periyannan, P. Beemarao, M. Karthik, K . Ponnuswamy, S. Ravichandran, K. |
| author_sort | Periyannan, P. |
| collection | PubMed |
| description | 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. |
| format | Online Article Text |
| id | pubmed-8819451 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2022 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-88194512022-02-09 Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine Periyannan, P. Beemarao, M. Karthik, K . Ponnuswamy, S. Ravichandran, K. Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2022-01-14 /pmc/articles/PMC8819451/ /pubmed/35145747 http://dx.doi.org/10.1107/S2056989022000275 Text en © Periyannan et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
| spellingShingle | Research Communications Periyannan, P. Beemarao, M. Karthik, K . Ponnuswamy, S. Ravichandran, K. Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| title | Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| title_full | Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| title_fullStr | Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| title_full_unstemmed | Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| title_short | Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| title_sort | crystal structure, dft and hirshfeld surface analysis of n-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819451/ https://www.ncbi.nlm.nih.gov/pubmed/35145747 http://dx.doi.org/10.1107/S2056989022000275 |
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