Crystal and Molecular Structure of N-Hydroxyoxamide, an Analogue of Hydroxyurea.

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Abstract
N-Hydroxyoxamide (H2NCOCONHOH], a DNA synthesis inhibitor) was prepared and isolated in the pure state in 3 different crystalline modifications with the melting points 137.degree., 142.degree. and 147.degree. C, respectively. A 4th modification with the melting point (m.p.) 131.degree. C was observed on the hot stage microscope. The crystal structure of one of the modifications (m.p. 142.degree. C) was determined using 3-dimensional diffractometer-collected X-ray data. The crystals are monoclinic, space group C2/c, with 8 formula units (C2H4N2O3) in the unit cell with the dimensions a = 15.619(7), b = 3.551(2), c = 14.238(8) .ANG., .beta. = 98.25(5).degree.. The structure was solved by direct phasing techniques and refined by full-matrix least squares calculations, r = 0.045. The molecules are roughly planar, with ap conformation of the 2 carbonyl groups and sp conformation of HO.sbd.N.sbd.C.dbd.O.

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