M. Kubicki, H. Bassyouni, P. W. Codding
Jun 15, 1997
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Journal
Acta Crystallographica Section C-crystal Structure Communications
Abstract
The structure of 5,7-dichlorokynurenic acid hydrate (IU-PAC name: 5,7-dichloro-4-oxo-1,4-dihydro-2-quinoline-carboxylic acid hydrate), C 10 H 5 Cl 2 NO 3 .H 2 O, has been determined by X-ray analysis. The molecule exists as a keto tautomer. All hydrogen-bond donors and acceptors take part in the hydrogen-bonding network which connects molecules into a three-dimensional array. Graphset analysis shows that there are both rings and chains in the network; however, there are no carboxylic acid dimers. The O-H portion of the carboxylic acid group is in a trans orientation with respect to the N-H group of the bicyclic ring system; the plane of the carboxylic group makes an angle of 7.6 (2)° with the plane of the heterocyclic ring.