The Solid-State Structure of 3-Hydroxy-4-methyl-2(3H)-thiazolethione: Prediction and Measurement

The solid-state structure of 3-hydroxy-4-methyl-2(3H)-thiazolethione has been determined using the synchrotron radiation source at Station 9.8, Daresbury SRS (UK). The structure has been verified by Rietveld refinement against laboratory powder X-ray diffraction data. Ab initio crystal structure prediction is successful on specification of an initial pseudo-centrosymmetric sub-unit constructed via O–H⋯S hydrogen bonds. In general, such sub-units (or supermolecules) may be identified using crystal-engineering principles.