Hydrogen-bonded supramolecular array in the crystal structure of ethyl 7-hydroxy-2-oxo-2h-chromene-3-carboxylate monohydrate

• ANTONIO GALDÁMEZ ^[1] ; OLIMPO GARCÍA-BELTRÁN ^[2] ; BRUCE K CASSELS ^[1]
  1. [1] Universidad de Chile

     Universidad de Chile

     Santiago, Chile

     
  2. [2] Universidad Andrés Bello

     Universidad Andrés Bello

     Santiago, Chile

     
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 56, Nº. 1, 2011, págs. 546-548
• Idioma: inglés
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• Resumen

  • The crystal structure of ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate monohydrate (1), C12H10O5.H2O, was established by X-ray crystallographic analysis. The molecule of the title compound is essentially planar except for the carboxylate substituent group. The crystal packing supramolecular array arises from hydrogen bonds and intermolecular C-H - O=C contacts of the organic molecules and solvent water molecules, with graph-set descriptor R²4 (8), R²1 (6), R(4)4 ( 20) and C (5) motifs. The water molecules are involved as donors and acceptors. The hydrogen bond and intermolecular interaction network is reinforced by stacking of the sheet through p-p interactions.