Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine
2022 ◽
Vol 78
(2)
◽
Keyword(s):
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, 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.
2020 ◽
Vol 76
(3)
◽
pp. 377-381
Keyword(s):
2021 ◽
Vol 77
(6)
◽
pp. 638-642
Keyword(s):
2021 ◽
Vol 77
(2)
◽
pp. 195-199
2021 ◽
Vol 77
(3)
◽
pp. 260-265
Keyword(s):
2021 ◽
Vol 77
(8)
◽
pp. 824-828
2021 ◽
Vol 77
(8)
◽
pp. 834-838
2019 ◽
Vol 75
(11)
◽
pp. 1638-1642
2019 ◽
Vol 75
(1)
◽
pp. 71-74
◽
2019 ◽
Vol 75
(6)
◽
pp. 721-727
◽