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Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate

In the title compound, C(20)H(19)NO(5), the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q (T) = 0.3387 (11) Å, θ = 49.11 (19)° and φ = 167.3 (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Mol­ecules are connec...

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Autores principales: Zaytsev, Vladimir P., Chervyakova, Lala V., Sorokina, Elena A., Vasilyev, Kirill A., Çelikesir, Sevim Türktekin, Akkurt, Mehmet, Bhattarai, Ajaya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869551/
https://www.ncbi.nlm.nih.gov/pubmed/33614131
http://dx.doi.org/10.1107/S2056989020016801
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author Zaytsev, Vladimir P.
Chervyakova, Lala V.
Sorokina, Elena A.
Vasilyev, Kirill A.
Çelikesir, Sevim Türktekin
Akkurt, Mehmet
Bhattarai, Ajaya
author_facet Zaytsev, Vladimir P.
Chervyakova, Lala V.
Sorokina, Elena A.
Vasilyev, Kirill A.
Çelikesir, Sevim Türktekin
Akkurt, Mehmet
Bhattarai, Ajaya
author_sort Zaytsev, Vladimir P.
collection PubMed
description In the title compound, C(20)H(19)NO(5), the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q (T) = 0.3387 (11) Å, θ = 49.11 (19)° and φ = 167.3 (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Mol­ecules are connected by inter­molecular C—H⋯O hydrogen bonds, C—H⋯π inter­actions and π–π stacking inter­actions [centroid-to-centroid distance = 3.9536 (11) Å, with a slippage of 2.047 Å], forming a three-dimensional network. The most important contributions to the surface contacts are from H⋯H (46.3%), O⋯H/H⋯O (31.5%) and C⋯H/H⋯C (17.3%) inter­actions, as concluded from a Hirshfeld surface analysis.
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spelling pubmed-78695512021-02-19 Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate Zaytsev, Vladimir P. Chervyakova, Lala V. Sorokina, Elena A. Vasilyev, Kirill A. Çelikesir, Sevim Türktekin Akkurt, Mehmet Bhattarai, Ajaya Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(20)H(19)NO(5), the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q (T) = 0.3387 (11) Å, θ = 49.11 (19)° and φ = 167.3 (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Mol­ecules are connected by inter­molecular C—H⋯O hydrogen bonds, C—H⋯π inter­actions and π–π stacking inter­actions [centroid-to-centroid distance = 3.9536 (11) Å, with a slippage of 2.047 Å], forming a three-dimensional network. The most important contributions to the surface contacts are from H⋯H (46.3%), O⋯H/H⋯O (31.5%) and C⋯H/H⋯C (17.3%) inter­actions, as concluded from a Hirshfeld surface analysis. International Union of Crystallography 2021-01-08 /pmc/articles/PMC7869551/ /pubmed/33614131 http://dx.doi.org/10.1107/S2056989020016801 Text en © Zaytsev et al. 2021 http://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.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Zaytsev, Vladimir P.
Chervyakova, Lala V.
Sorokina, Elena A.
Vasilyev, Kirill A.
Çelikesir, Sevim Türktekin
Akkurt, Mehmet
Bhattarai, Ajaya
Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate
title Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate
title_full Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate
title_fullStr Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate
title_short Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4H-furo[2,3-f]iso­indole-4-carboxyl­ate
title_sort crystal structure and hirshfeld surface analysis of ethyl (4r,4as)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexa­hydro-4h-furo[2,3-f]iso­indole-4-carboxyl­ate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7869551/
https://www.ncbi.nlm.nih.gov/pubmed/33614131
http://dx.doi.org/10.1107/S2056989020016801
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