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Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate
In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C(26)H(14)Cl(6)O(5), accompanied by unknown solvate molecules, the dihedral angle be...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5778492/ https://www.ncbi.nlm.nih.gov/pubmed/29416898 http://dx.doi.org/10.1107/S2056989017018163 |
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author | Wang, Lili Filatov, Alexander S. Engel, Gregory S. |
author_facet | Wang, Lili Filatov, Alexander S. Engel, Gregory S. |
author_sort | Wang, Lili |
collection | PubMed |
description | In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C(26)H(14)Cl(6)O(5), accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å) and the pentasubstituted benzene ring is 71.67 (9)°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph(2)O and CHCl(3), as identified by NMR) were removed with the PLATON SQUEEZE algorithm [Spek (2015 ▸). Acta Cryst. C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H⋯O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl⋯π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C(6)Cl(4) ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C(6)Cl(4) ring is utilized as both a donor and an acceptor of Cl⋯π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network. |
format | Online Article Text |
id | pubmed-5778492 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-57784922018-02-07 Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate Wang, Lili Filatov, Alexander S. Engel, Gregory S. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C(26)H(14)Cl(6)O(5), accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å) and the pentasubstituted benzene ring is 71.67 (9)°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph(2)O and CHCl(3), as identified by NMR) were removed with the PLATON SQUEEZE algorithm [Spek (2015 ▸). Acta Cryst. C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H⋯O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl⋯π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C(6)Cl(4) ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C(6)Cl(4) ring is utilized as both a donor and an acceptor of Cl⋯π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network. International Union of Crystallography 2018-01-01 /pmc/articles/PMC5778492/ /pubmed/29416898 http://dx.doi.org/10.1107/S2056989017018163 Text en © Wang et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ 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/2.0/uk/ |
spellingShingle | Research Communications Wang, Lili Filatov, Alexander S. Engel, Gregory S. Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
title | Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
title_full | Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
title_fullStr | Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
title_full_unstemmed | Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
title_short | Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
title_sort | crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5778492/ https://www.ncbi.nlm.nih.gov/pubmed/29416898 http://dx.doi.org/10.1107/S2056989017018163 |
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