STRUCTURE OF THIAMINE BROMIDE SESQUIHYDRATE
Data(s) |
1992
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Resumo |
3-[(4-Amino-2-methyl-5-pyrimidinyl)-methyl]-5-hydroxyethyl-4-methylthiazolium bromide sesquihydrate, C12H17N4OS+.Br-.1.5H2O, M(r) = 372.28, monoclinic, P2(1)/a, a = 11.676 (2), b = 24.819(7), c = 12.344 (3) angstrom, beta = 113.74(2)-degrees, V= 3274 (1) angstrom3 , Z = 8, D(x) = 1.51 g cm-3 (Mo Kalpha) = 0.71069 angstrom, mu = 26.2 cm-1, F(000) = 1528, T 293 K, R = 0.062 for 2720 observed reflections. Both the independent thiamine molecules A and B in the asymmetric unit adopt the common F conformation. A bromide anion is held by four neighbouring thiamine molecules through C(2)-H...Br hydrogen bonds and Br ... thiazolium-ring electrostatic interactions. Another bromide anion (or a water molecule) bridges the pyrimidine and thiazolium moieties of molecule A (or B) through a hydrogen bond with the amino group and an electrostatic interaction with the thiazolium ring. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
HU NH;ZHANG SL.STRUCTURE OF THIAMINE BROMIDE SESQUIHYDRATE,ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS,1992,48(子辑:Part 11):1951-1954 |
Palavras-Chave | #CRYSTAL-STRUCTURE #METAL-ION #COMPLEX |
Tipo |
期刊论文 |