SYNTHESIS, CRYSTAL AND MOLECULAR-STRUCTURE AND VIBRATIONAL CHARACTERIZATION OF N,N-DIMETHYL-OXATHIOAMIDATE MONOHYDRATE

The title compound (SO2NC4H6) has been prepared and characterized by X -ray diffraction and infra-red and Raman spectra. The structure has be en refined using single-crystal X-ray diffraction data measured at 295 K [MoK alpha-radiation with lambda = 0.71073 Angstrom]. The crystals a re monoclinic, space group P2(1)/n, Z = 4, a = 6.240(2), b = 6.786(2), c = 19.988(1)Angstrom, gamma = 108.47(2)degrees, V = 802.8(7)Angstrom (3), D-calc. = 1.566 Mg m(-3), F(000) = 392, mu = 8.582 cm(-1). The fi nal agreement factors for 1906 observed refections [I > 3 sigma(I)] we re: R = 0.030 and R(w) = 0.043. The dihedral angle between de C-C-S-N plane and the C-C-O-O plane is 88.31(4). The potassium atom within the title compound structure has a slightly distorted trigonal bipyramida l coordination. Infrared and Raman spectra of the normal CH3/CD3 and H 2O/D2O isotopes and the waterfree compounds at different temperatures made it possible to perform isotopes complete vibrational analysis and clearly shows the very special hydrogen bonded water molecule in the crystal.