In the title compound, C(29)H(27)F(2)N(3)O(6), which crystallizes in the monoclinic space group P2(1)/c, the cyclo-hexenone ring is puckered and adopts an envelope conformation. The crystal structure features various inter-molecular inter-actions, such as N-Hâ¯O, C-Hâ¯N and C-Hâ¯O. These inter-actions were investigated using Hirshfeld surface analysis and the three-dimensional inter-action energies were calculated using the B3LYP/6-31â G(d,p) energy density model.
Structural, Hirshfeld surface and three-dimensional inter-action-energy studies of 1,3,5-triethyl 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate.
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作者:Chandana S N, Ganesha D P, Sreenatha N R, Harisha A S, Lakshminarayana B N
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2023 | 起止号: | 2023 Apr 14; 79(Pt 5):446-450 |
| doi: | 10.1107/S2056989023003134 | ||
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