Date Published: June 01, 2010
Publisher: International Union of Crystallography
Author(s): Vladimir Stilinović, Leo Frkanec, Branko Kaitner.
The title compound, C13H11NO4·H2O, is a monohydrate of a betaine exhibiting a positively charged N-substituted isoquinoline group and a deprotonated carboxyl group. In the crystal, molecules are connected via short O—H⋯O hydrogen bonds between protonated and deprotonated carboxyl groups into chains of either R or S enantiomers along . These chains are additionally connected by hydrogen bonding between water molecules and the deprotonated carboxy groups of neighbouring molecules.
For the structure of a co-crystal of a quinoline derivative betaine, see: Szafran et al. (2002 ▶) and for the structure of a 4-dithiocarboxylisoquinoline betaine, see: Matthews et al. (1973 ▶). For possible applications of isoquinoline derivatives, see: Katritsky & Pozharskii (2000 ▶). For the preparation of the title compound, see: Flett & Gardner (1952 ▶).