Crystal and molecular structure of 1-amino-4-methoxycarbonyl-3-methyl-8oxopyrazolo[1,5-a]pyrimidine monohydrate from laboratory powder data

The crystal structure of (gamma)-Mo4O11 was obtained at room temperature (296 K) by Rietveld analysis with X-ray powder diffraction data. The crystal belongs to orthorhombic system, space group: Pna2 1, Z=4, Mr=559.753 (Atomic weights 1977), Dx=4.1228 g/cm^3 F(000)=1024.0, (mu)-451.293 cm^-1 (Int. Tab. Vol. C, Table 4.2.4.2, p. 193, (gamma)=1.54060 A), a=24.4756(5) A, b = 6.7516(1) A, c = 5.4572(1) A, and V= 901.80(3) A^3 The structure was refined to Rwp =5.60%, Rp=4.27%, R=3.36%, and Rf= 2.74% for 65 parameters with 3541 step intensities and 3055 peaks. Goodness of the fit S=3.35.