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Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one
The title compound, C(15)H(15)Br(2)NO(2), crystallizes with two molecules in the asymmetric unit of the unit cell. In both molecules, the tetrahydrofuran rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, mol...
| 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/PMC8061114/ https://www.ncbi.nlm.nih.gov/pubmed/33953947 http://dx.doi.org/10.1107/S2056989021001481 |
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| author | Mertsalov, Dmitriy F. Zaytsev, Vladimir P. Pokazeev, Kuzma M. Grigoriev, Mikhail S. Bachinsky, Alexander V. Çelikesir, Sevim Türktekin Akkurt, Mehmet Mlowe, Sixberth |
| author_facet | Mertsalov, Dmitriy F. Zaytsev, Vladimir P. Pokazeev, Kuzma M. Grigoriev, Mikhail S. Bachinsky, Alexander V. Çelikesir, Sevim Türktekin Akkurt, Mehmet Mlowe, Sixberth |
| author_sort | Mertsalov, Dmitriy F. |
| collection | PubMed |
| description | The title compound, C(15)H(15)Br(2)NO(2), crystallizes with two molecules in the asymmetric unit of the unit cell. In both molecules, the tetrahydrofuran rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals interactions. The most important contributions to the surface contacts are from H⋯H (44.6%), Br⋯H/H⋯Br (24.1%), O⋯H/H⋯O (13.5%) and C⋯H/H⋯C (11.2%) interactions, as concluded from a Hirshfeld surface analysis. |
| format | Online Article Text |
| id | pubmed-8061114 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2021 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-80611142021-05-04 Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one Mertsalov, Dmitriy F. Zaytsev, Vladimir P. Pokazeev, Kuzma M. Grigoriev, Mikhail S. Bachinsky, Alexander V. Çelikesir, Sevim Türktekin Akkurt, Mehmet Mlowe, Sixberth Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(15)H(15)Br(2)NO(2), crystallizes with two molecules in the asymmetric unit of the unit cell. In both molecules, the tetrahydrofuran rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals interactions. The most important contributions to the surface contacts are from H⋯H (44.6%), Br⋯H/H⋯Br (24.1%), O⋯H/H⋯O (13.5%) and C⋯H/H⋯C (11.2%) interactions, as concluded from a Hirshfeld surface analysis. International Union of Crystallography 2021-02-12 /pmc/articles/PMC8061114/ /pubmed/33953947 http://dx.doi.org/10.1107/S2056989021001481 Text en © Mertsalov et al. 2021 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 Mertsalov, Dmitriy F. Zaytsev, Vladimir P. Pokazeev, Kuzma M. Grigoriev, Mikhail S. Bachinsky, Alexander V. Çelikesir, Sevim Türktekin Akkurt, Mehmet Mlowe, Sixberth Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one |
| title | Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one |
| title_full | Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one |
| title_short | Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one |
| title_sort | crystal structure and hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1h-isoindol-1-one |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8061114/ https://www.ncbi.nlm.nih.gov/pubmed/33953947 http://dx.doi.org/10.1107/S2056989021001481 |
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