title: Offset pi-pi interaction in crystal structure of (-)-gallocatechin-3-O-gallate.
abstract: The single crystal of (-)-gallocatechin-3-O-gallate (GCg) was prepared using a solution containing an equimolecular amount of GCg and (-)-epigallocatechin-3-O-gallate (EGCg) in water. The crystal structure of GCg determined by X-ray crystallographic analysis was monoclinic with the space group P2(1) at 223 K. Offset pi-pi interactions formed between the A and A rings, B and B rings, and gallate and gallate rings of GCg, and five intermolecular hydrogen bonds formed between GCgs, GCg and water. The B ring of GCg bonded to C2 was in the axial position and the gallate ring of GCg bonded to C3 was in the pseudoaxial position with respect to the C ring of GCg.
authors.affiliation: Faculty of Pharmacy and Pharmaceutical Sciences, Fukuyama University, Fukuyama, Hiroshima, Japan.
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Tsutsumi
authors.forename: Takashi
authors.initials: T
authors.lastname: Sato
authors.forename: Takashi
authors.initials: T
authors.lastname: Ishizu
mesh_terms: D002392:Catechin / Q000031:analogs & derivatives* / Q000737:chemistry; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular
chemical_list: C417940:gallocatechin gallate; D002392:Catechin