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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...

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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
Descripción
Sumario: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.