Structural, Hirshfeld surface and three-dimensional interaction-energy studies of 1,3,5-triethyl 2-amino-3,5-dicyano-4,6-bis(4-fluorophenyl)cyclohex-1-ene-1,3,5-tricarboxylate

Abstract

In the title compound, C29H27F2N3O6, which crystallizes in the monoclinic space group P21/c, the cyclohexenone ring is puckered and adopts an envelope conformation. The crystal structure features various intermolecular interactions, such as N—H...O, C—H...N and C—H...O. These interactions were investigated using Hirshfeld surface analysis and the three-dimensional interaction energies were calculated using the B3LYP/6–31 G(d,p) energy density model.

Keywords

• single-crystal xrd
• envelope conformation
• hirshfeld surfaces
• three-dimensional interaction energies