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.

ABSTRACT: In the title compound, C₂₉H₂₇F₂N₃O₆, which crystallizes in the monoclinic space group P2₁/c, the cyclo-hexenone ring is puckered and adopts an envelope conformation. The crystal structure features various inter-molecular inter-actions, such as N-H⋯O, C-H⋯N and C-H⋯O. These inter-actions were investigated using Hirshfeld surface analysis and the three-dimensional inter-action energies were calculated using the B3LYP/6-31 G(d,p) energy density model.

SUBMITTER: Chandana SN 

PROVIDER: S-EPMC10162083 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature