Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Lili, Filatov, Alexander S., Engel, Gregory S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
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
_version_ 1783294363114143744
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
work_keys_str_mv AT wanglili crystalstructureof4allyl456727hexachlorofluoresceinallylesterunknownsolvate
AT filatovalexanders crystalstructureof4allyl456727hexachlorofluoresceinallylesterunknownsolvate
AT engelgregorys crystalstructureof4allyl456727hexachlorofluoresceinallylesterunknownsolvate