Abstract
The crystal structure of 5-methyl-acetophenonethiosemicarbazone monohydrate,A, and salicylaldehyde-2-methylthiosemicarbazone monohydrate,B, were determined using single crystal X-ray diffraction.A crystallizes in the monoclinic space groupC2/c, with lattice parametersa=14.161(2),b=15.753(1) A,c=11.084(1) A, β=112.59(1)° andZ=4, yielding a calculated density ofD calc=1.352 mg/m3.B crystallizes in the triclinic space groupP1, witha=7.233(2) A,b=7.371(2) A,c=11.841(2) A, α=82.77(2)°, β=78.33(2)°, γ=63.06(2)° andD calc=1.371 mg/m3 forZ=2,. In bothA andB the immine nitrogen and the sulfur atom areanti with respect to N2-C8. WhileA presents the usual intramolecular six membered hydrogen bond ring,B has instead an intermolecular hydrogen bond between the hydroxy moiety of the salicyladehyde and a water molecule. AM1 calculations agree with the experimental conformations observed in both compounds.
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