An attempt to prepare a magnesium ion complex of thiamine resulted in a structure in which the magnesium ion was coordinated only to water molecules. Its closest association with thiamine is through water molecules that are hydrogen bonded to the fl hydroxy oxygen on the C(5) thiazolium side chain. The thiamine molecule assumes the conformation which is characteristic of that seen when C(2) is free of substituents. The bond distances and angles in this structure are similar to those observed in other thiamine structures. Thiamine crystallizes with magnesium as triclinic crystals with space-group symmetry Pi, unit-cell parameters a= 14.740 (10), b=11.776 (9), c=6-875 (7) ,~, 0c=99.27 (4), fl= 91-59 (4), y= 107-06 (4) ° and an elemental composition of C12HxaC13Mg0.sN4OS. 5H20 per asymmetric unit. The intensities were measured for 3419 reflections with the 0/20 scan technique and Cu radiation. The structure was solved by direct methods using negative quartets and refined by full-matrix least squares to a final R of 0-067 for the 3057 observed reflections.
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