THIAMIN ACETATE, C12H17N4OS+CENTER-DOT-C2H3O2-

In thiamin acetate crystals, the thiamin cation {3-[(4-amino-2-methyl-5 -pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium} adopts the usual F conformation, with torsion angles C5'-C3,5'-N3-C2 and N3-C3,5'-C5'-C4' (between the pyridinyl and thiazolium moieties) of 5.6 (7) and -83.5 (6)degrees, respectively. Hydrogen bonds involving the O5 gamma-H hydroxyl and N4 alpha'-H-2 amine groups and the N1' and N3' pyrimidine atoms interconnect the thiamin cations. The acetate anions are hydrogen bonded to the N4 alpha'-H-2, group and probably also to the C2-H group of the thiazole ring.