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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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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. |
format | Online Article Text |
id | pubmed-7869551 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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