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Synthesis, crystal and molecular structure and vibrational characterization of N,N-dimethyl-oxathioamidate monohydrate

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Abstract

The title compound (SO2NC4H6) has been prepared and characterized by X-ray diffraction and infra-red and Raman spectra. The structure has been refined using single-crystal X-ray diffraction data measured at 295K [MoKα-radiation with λ=0.71073 Å]. The crystals are monoclinic, space groupP21/n,Z=4,a=6.240(2),b=6.786(2),c=19.988(1)Å, γ=108.47(2)°,V=802.8(7)Å3.D calc.=1.566 Mg m−3,F(000)=392, μ=8.582 cm−1. The final agreement factors for 1906 observed refections [I>3σ(I)] were:R=0.030 andR 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 bipyramidal coordination. Infrared and Raman spectra of the normal CH3/CD3 and H2O/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.

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Authors and Affiliations

  1. Laboratory of Inorganic Chemistry, Department of Chemistry, Rijksuniversitair Centrum Antwerpen, Groenenborgerlaan 171, 2020, Antwerpen, Belgium

    Marleen L. B. F. Hereygers & Herman O. Desseyn

  2. Department of Chemistry, University of Patras, 26010, Patra, Greece

    Spyros P. Perlepes

  3. Department of Chemistry, Universitaire Instelling Antwerpen, Universiteitplein 1, B-2610, Wilrijk, Belgium

    Koen A. F. Verhulst & Albert T. H. Lenstra

Authors
  1. Marleen L. B. F. Hereygers
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  2. Herman O. Desseyn
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  3. Spyros P. Perlepes
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  4. Koen A. F. Verhulst
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  5. Albert T. H. Lenstra
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Hereygers, M.L.B.F., Desseyn, H.O., Perlepes, S.P. et al. Synthesis, crystal and molecular structure and vibrational characterization of N,N-dimethyl-oxathioamidate monohydrate. J Chem Crystallogr 24, 615–620 (1994). https://doi.org/10.1007/BF01671676

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  • DOI: https://doi.org/10.1007/BF01671676

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