X-ray mapping in heterocyclic design: VII. Diffraction study of the structure of N-pyridoneacetic acid and the product of its intramolecular dehydrationстатья
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Аннотация:The structure of pyridoneacetic acid C7H7N1O3 (I) is determined by the single-crystal X-ray diffraction technique. The crystals of I are monoclinic, a = 7.4502(15) Angstrom, b = 10.006(6) Angstrom, c = 9.960(3) Angstrom, beta = 109.96(2)degrees, Z = 4, and space group P2(1)/c. The structure of pyridoneacetic acid is solved by the direct method and refined by the least-squares procedure in the anisotropic approximation to R = 0.0387. The structure of the product of its intramolecular dehydration, C7H6N1O2B1F4 (II), is determined by the grid search procedure and refined by the Reitveld method (R-p, = 0.045. R-wp = 0.58, R-e = 0.026, and chi(2) = 4.69). The crystals of II are monoclinic, a = 10.4979(3) Angstrom, b = 11.4467(3) Angstrom, c = 7.6027(1) Angstrom, beta = 100.83(2)degrees, Z = 4, and space group P2(1)/n. The system of two conjugated heterocycles is planar. (C) 2002 MAIK "Nauka/Interperiodica".