In the title compound, C(22)H(27)NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78â (7) and 48.30â (8)°. In the crystal, mol-ecules are linked into chains along the b-axis direction by C-Hâ¯O hydrogen bonds. The DFT/B3LYP/6-311â G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule.
Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one.
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作者:Periyannan P, Beemarao M, Karthik K, Ponnuswamy S, Ravichandran K
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2020 | 起止号: | 2020 Feb 18; 76(Pt 3):377-381 |
| doi: | 10.1107/S2056989020002042 | ||
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