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S.G. Zhukov, E.V. Babaev, V.V. Chernyshev, V. Rybakov, E.J. Sonneveld, H. Schenk

Crystal structure determination of 2-oxo-3-benzoyloxazolo[3,2-a]pyridine from X-ray powder data

The crystal structure of the mesoionic compound 2-oxo-3-benzoyloxazolo[3,2-a]pyridine (C₁₄NO₃H₉) has been determined from X-ray powder data using the grid search procedure.
The crystal symmetry is orthorhombic (space group Pna2₁, a=7,940(1) Å, b=24,562(3) Å, c=5,402(1) Å). The results of Rietveld refinement (R_wp = 11,9%; R_exp = 3,7%) with gradually relaxed bond restrains show that the delocalization of positive charge does not involve the entire pyridine fragment and occurs along the triad N-C-O, whereas the negative charge is localized on the carbon atom.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 215, 05/2000
Pages: 306

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