Acta Crystallographica, Section C: Crystal Structure Communications p. 1265 - 1267 (1994)
Update date:2022-08-16
Topics:
Casas, Jose S.
Castineiras, Alfonso
Couce, Maria D.
Sordo, Jose
Varela, Jose M.
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) deg, respectively.Hydrogen bonds involving the O5γ-H hydroxyl and N4α'-H2 amine groups and the N1' and N3' pyrimidine atoms interconnect the thiamin cations.The acetate anions are hydrogen bonded to the N4α'-H2 group and probably also to the C2-H group of the thiazole ring.
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