Acta Cryst. (2002). B58, 900-902 [ doi:10.1107/S0108768102013812 ]
Abstract: A theoretical investigation of the conformational preferences of S-alkylated isothiosemicarbazones was performed. The structures of such compounds cluster in two groups, according to the different orientation of the -SR group with respect to the hydrazine N atom of the thiosemicarbazide. While the trans arrangement may be more stable for the isolated molecules, owing to N-H
N intramolecular interactions, the cis form is preferred by most compounds in the solid state, as the result of interplay between intra- and intermolecular effects.
Keywords: S-alkylated isothiosemicarbazones; conformational studies; hydrogen bonding.
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