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

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 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...

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Detalles Bibliográficos
Autores principales: Chandana, S. N., Ganesha, D. P., Sreenatha, N. R., Harisha, A. S., Lakshminarayana, B. N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10162083/
https://www.ncbi.nlm.nih.gov/pubmed/37151838
http://dx.doi.org/10.1107/S2056989023003134
Descripción
Sumario: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 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.

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