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Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate

Moreno-Fuquen, Rodolfo and Hernandez, Geraldine and Kennedy, Alan and Morrison, Catriona A. (2013) Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate. Acta Crystallographica Section C: Crystal Structure Communications, 69 (6). pp. 665-670. ISSN 0108-2701

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    In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed. The water molecules form unusual water channels, as well as two intersecting mutually perpendicular columns. In one of these channels, the O atom of the N-oxide group acts as a bridge between the water molecules. The other channel is formed exclusively by water molecules. Confirmation of the molecular packing was performed through the analysis of Hirshfeld surfaces, and (I) is compared with other similar isoquinoline systems. Calculations of bond lengths and angles by the Hartree-Fock method or by density functional theory B3LYP, both with 6-311++G(d,p) basis sets, are reported, together with the results of additional IR, UV-Vis and theoretical studies.