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(R,S)-3-Carb-oxy-2-(isoquinolinium-2-yl)propanoate monohydrate.

ABSTRACT: The title compound, C(13)H(11)NO(4)·H(2)O, is a monohydrate of a betaine exhibiting a positively charged N-substituted isoquino-line group and a deprotonated carboxyl group. In the crystal, mol-ecules are connected via short O-H?O hydrogen bonds between protonated and deprotonated carboxyl groups into chains of either R or S enanti-omers along [001]. These chains are additionally connected by hydrogen bonding between water mol-ecules and the deprotonated carb-oxy groups of neighbouring mol-ecules.

SUBMITTER: Stilinovic V

PROVIDER: S-EPMC2979612 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

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(R,S)-3-Carb-oxy-2-(isoquinolinium-2-yl)propanoate monohydrate.

Stilinović Vladimir V Frkanec Leo L Kaitner Branko B

Acta crystallographica. Section E, Structure reports online 20100522 Pt 6

The title compound, C(13)H(11)NO(4)·H(2)O, is a monohydrate of a betaine exhibiting a positively charged N-substituted isoquino-line group and a deprotonated carboxyl group. In the crystal, mol-ecules are connected via short O-H⋯O hydrogen bonds between protonated and deprotonated carboxyl groups into chains of either R or S enanti-omers along [001]. These chains are additionally connected by hydrogen bonding between water mol-ecules and the deprotonated carb-oxy groups of neighbouring mol-ecule ...[more]

PMID: 21579503

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