Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexa-chloro-fluorescein allyl ester unknown solvate.

ABSTRACT: In the title compound, 4'-allyl-4,5,6,7,2',7'-hexa-chloro-fluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetra-chloro-6-[2,7-di-chloro-6-hy-droxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046?Å) and the penta-substituted 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 mol-ecules (both Ph2O and CHCl3, as identified by NMR) were removed with the PLATON SQUEEZE algorithm [Spek (2015 ?). Acta Cryst. C71, 9-18]. In the crystal, tetra-meric supra-molecular aggregates linked by O-H?O hydrogen bonds occur; these further inter-act with neighboring aggregates through C-Cl?? inter-actions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4 ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4 ring is utilized as both a donor and an acceptor of Cl?? contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

SUBMITTER: Wang L 

PROVIDER: S-EPMC5778492 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature