Vibrational spectra and crystal and molecular structure of trans,cis-S-methyl dithiocarbazate, a second conformer

Abstract

A second conformer (trans,cis) of S-methyl dithiocarbazate has been obtained by crystallisation at low temperature. It is triclinic with unit-cell dimensions a= 4.181(2), b= 6.067(2), c= 11.395(4)Å;, α= 90.90(3), β= 111.19(3), γ= 92.85(3)°, and Z= 2. The structure has been solved by Patterson and Fourier methods and refined by fullmatrix least-squares calculations to R 0.067 using 701 reflections. The structure comprises centrosymmetric dimers linked by N–H ⋯ S hydrogen bonds, in contrast to the cis,trans conformer where N–H ⋯ N bonds are present. The vibrational spectra of both conformers differ markedly, but the change of conformation does not significantly alter the bond distances and angles.