title: Oxythiamine hexafluorophosphate monohydrate, a thiamine antagonist with the same conformation as thiamine.
abstract: In the title compound, 3-[(3,4-dihydro-2-methyl-4-oxopyrimidin-5-yl) methyl]-5-(2-hydroxyethyl)-4-methylthiazolium hexafluorophosphate monohydrate,C(12)H(16)N(3)O(2)S(+).PF(6)(-).H(2)O, oxythiamine is a monovalent cation with a neutral oxopyrimidine ring. The molecule assumes the F conformation, which is a common form for thiamine but which is substantially different from the unusual V conformation found in the chloride and hydrochloride salts of oxythiamine. The anion-bridging interaction, C-H...anion...pyrimidine, is emphasized as being important for stabilization of the F conformation.
authors.affiliation: Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China. hunh@ns.ciac. jl.cn.
authors.forename: N H
authors.initials: NH
authors.lastname: Hu
authors.forename: Y
authors.initials: Y
authors.lastname: Kiyota
authors.forename: K
authors.initials: K
authors.lastname: Aoki
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D010119:Oxythiamine / Q000737:chemistry*; D013831:Thiamine / Q000037:antagonists & inhibitors* / Q000737:chemistry*
chemical_list: D010119:Oxythiamine; D013831:Thiamine