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  • Title: 2-(2-Oxazolin-2-yl)benzene-1,4-diol: X-ray and density functional theory studies.
    Author: Langer V, Scholtzová E, Gyepesová D, Luston J, Kronek J.
    Journal: Acta Crystallogr C; 2007 Mar; 63(Pt 3):o187-9. PubMed ID: 17339728.
    Abstract:
    In the crystal structure of the title compound, C(9)H(9)NO(3), there are strong intramolecular O-H...N and intermolecular O-H...O hydrogen bonds which, together with weak intermolecular C-H...O hydrogen bonds, lead to the formation of infinite chains of molecules. The calculated intermolecular hydrogen-bond energies are -11.3 and -2.7 kJ mol(-1), respectively, showing the dominant role of the O-H...O hydrogen bonding. A natural bond orbital analysis revealed the electron contribution of the lone pairs of the oxazoline N and O atoms, and of the two hydroxy O atoms, to the order of the relevant bonds.
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