Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate

The 1,4-di­hydro­pyridine ring of the title compound, C(24)H(29)F(2)NO(4), adopts a distorted boat conformation, while the cyclo­hexene ring is in an almost twist-boat conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds as well as C—H⋯π inter­actions connect mol­ecules, forming layers paral...

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Autores principales: Pehlivanlar, Ezgi, Yıldırım, Sema Öztürk, Şimşek, Rahime, Akkurt, Mehmet, Butcher, Ray J., Bhattarai, Ajaya
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/PMC10439425/
https://www.ncbi.nlm.nih.gov/pubmed/37601569
http://dx.doi.org/10.1107/S2056989023005455
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author Pehlivanlar, Ezgi
Yıldırım, Sema Öztürk
Şimşek, Rahime
Akkurt, Mehmet
Butcher, Ray J.
Bhattarai, Ajaya
author_facet Pehlivanlar, Ezgi
Yıldırım, Sema Öztürk
Şimşek, Rahime
Akkurt, Mehmet
Butcher, Ray J.
Bhattarai, Ajaya
author_sort Pehlivanlar, Ezgi
collection PubMed
description The 1,4-di­hydro­pyridine ring of the title compound, C(24)H(29)F(2)NO(4), adopts a distorted boat conformation, while the cyclo­hexene ring is in an almost twist-boat conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds as well as C—H⋯π inter­actions connect mol­ecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C—H⋯F inter­actions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H⋯H (54.1%), F⋯H/H⋯F (16.9%), O⋯H/H⋯O (15.4%) and C⋯H/H⋯C (12.6%) contacts.
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spelling pubmed-104394252023-08-20 Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate Pehlivanlar, Ezgi Yıldırım, Sema Öztürk Şimşek, Rahime Akkurt, Mehmet Butcher, Ray J. Bhattarai, Ajaya Acta Crystallogr E Crystallogr Commun Research Communications The 1,4-di­hydro­pyridine ring of the title compound, C(24)H(29)F(2)NO(4), adopts a distorted boat conformation, while the cyclo­hexene ring is in an almost twist-boat conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds as well as C—H⋯π inter­actions connect mol­ecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C—H⋯F inter­actions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H⋯H (54.1%), F⋯H/H⋯F (16.9%), O⋯H/H⋯O (15.4%) and C⋯H/H⋯C (12.6%) contacts. International Union of Crystallography 2023-06-30 /pmc/articles/PMC10439425/ /pubmed/37601569 http://dx.doi.org/10.1107/S2056989023005455 Text en © Pehlivanlar 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
Pehlivanlar, Ezgi
Yıldırım, Sema Öztürk
Şimşek, Rahime
Akkurt, Mehmet
Butcher, Ray J.
Bhattarai, Ajaya
Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
title Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
title_full Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
title_fullStr Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
title_full_unstemmed Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
title_short Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
title_sort synthesis, crystal structure and hirshfeld surface analysis of tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10439425/
https://www.ncbi.nlm.nih.gov/pubmed/37601569
http://dx.doi.org/10.1107/S2056989023005455
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