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Two polymorphs of 8-hydroxycarbostyril: X-ray crystallography, solid-state NMR and DFT calculations

AuthorsNieto, Carla I.; García, M. Ángeles; Farrán, M. Ángeles; Claramunt, Rosa M.; Torres, M. Rosario; Alkorta, Ibon ; Elguero, José
Issue Date2012
CitationJournal of Molecular Structure 1008 : 88- 94 (2012)
AbstractExperimental (NMR, X-ray and DSC) and theoretical studies [DFT B3LYP/6-311++G (d,p)] have permitted to establish the structure of the main tautomeric form of 8-hydroxycarbostyril 1. In the gas phase two tautomers, 8-hydroxyquinolin-2(1H)-one 1a and 2,8-quinolinediol 1d, show similar stabilities. In solid state two polymorphs of 1a have been isolated and their structures elucidated, polymorph A which crystallizes in Pccn orthorhombic space group and polymorph B in the P2 1/c monoclinic space group. The arrangement of molecules in both structures is characterized by intermolecular N-H⋯O and O-H⋯O hydrogen bonds. Â
Identifiersdoi: 10.1016/j.molstruc.2011.11.029
issn: 0022-2860
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