Acta Cryst. (2006). E62, o410-o413  [ doi:10.1107/S1600536805041620 ]

Thiaminium bis(bisulfate) monohydrate

S. Athimoolam and R. K. Rajaram

Abstract: In the title compound, C₁₂H₁₈N₄OS²⁺·2HSO₄^-·H₂O, the protonated thiamine cation exhibits the frequently observed F conformation with respect to the methylene bridge atom. The value of the torsion angle ₅ formed by the side chain is quite different from the frequently observed range, possibly because of the packing specificity/hydrogen bonding of the crystal structure. The thiazolium and pyrimidine rings interact with the anions through intermolecular/electrostatic contacts. The thiamine cations form `head-to-head' hydrogen-bonded dimers. The bisulfate anions are dimerized themselves and an extensive three-dimensional network of classical hydrogen bonds is observed through the anionic dimers. The anions occupy positions close to the `anionic holes' of the thiamine cation, leading to a host-guest structure.

Online 7 January 2006

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