Crystal Structure of a Host-guest Complex of Gallic Acid Methyl Ester and 5-Chloro-2-methyl-4-isothiazoline-3-one

Abstract

A microbicide, 5-chloro-2-methyl-4-isothiazoline-3-one (1), makes a host-guest complex with a host molecule of gallic acid methyl ester (2). The crystal structure, analyzed by X-rays, revealed that one of the three OH groups of 2 makes a hydrogen bond with the oxygen atom of 1. The O···O distance is 2.671(2)Å. The other two OH groups of 2 participate in the intra-molecular hydrogen bonds with the neighboring OH groups in the benzene ring.