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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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
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author Chandana, S. N.
Ganesha, D. P.
Sreenatha, N. R.
Harisha, A. S.
Lakshminarayana, B. N.
author_facet Chandana, S. N.
Ganesha, D. P.
Sreenatha, N. R.
Harisha, A. S.
Lakshminarayana, B. N.
author_sort Chandana, S. N.
collection PubMed
description 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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spelling pubmed-101620832023-05-06 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 Chandana, S. N. Ganesha, D. P. Sreenatha, N. R. Harisha, A. S. Lakshminarayana, B. N. Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2023-04-14 /pmc/articles/PMC10162083/ /pubmed/37151838 http://dx.doi.org/10.1107/S2056989023003134 Text en © Chandana et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Chandana, S. N.
Ganesha, D. P.
Sreenatha, N. R.
Harisha, A. S.
Lakshminarayana, B. N.
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10162083/
https://www.ncbi.nlm.nih.gov/pubmed/37151838
http://dx.doi.org/10.1107/S2056989023003134
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