Reaction of Thiamine Diphosphate Hydrochloride (H<sub>3</sub>TDPCl) With Methylphenyltin(IV) Dichloride in Water. Molecular and Crystal Structures of the Oxygen−Capped Cluster [{SnMe(HTDP)(OH)}<sub>3</sub>O](OH)·21H<sub>2</sub>O, in Which Thiamine Diphosphate Coordinates via Its Terminal Phosphate Group
作者:José S. Casas、Eduardo E. Castellano、María D. Couce、María S. García-Tasende、Agustín Sánchez、José Sordo、Carmen Taboada、Ezequiel M. Vázquez-López
DOI:10.1021/ic001088k
日期:2001.2.1
between two Sn atoms via two of the oxygens belonging to the terminal phosphate of the ethyl diphosphate side chain [Sn−O = 2.074(3), 2.100(5) A]. The thiamine moiety has F conformation, with torsion angles C(2)−N(3)−C(3,5‘)−C(5‘) = −5.8(11)° and N(3)−C(3,5‘)−C(5')−C(4‘) = −83.0(10)°, and the ethyl diphosphate side chain is folded back, directing the pyrimidine and thiazolium rings...
硫胺素二磷酸盐酸盐 (H3TDPCl) 和甲基苯基锡二氯化物在水中的反应,pH 值约为 5.6 提供了标题配合物,通过 X 射线衍射和 IR 和拉曼光谱在固态和多核 NMR 光谱(1H、13C、31P 和 119Sn)在水溶液中进行了研究。该化合物的晶体由氧封端的簇阳离子 [SnMe(HTDP)(OH)}3O]+、OH- 抗衡离子和结晶水形成。阳离子具有3重对称性,锡原子的配位数为6,是一个扭曲的八面体配位多面体。HTDP-阴离子是通过属于二磷酸乙酯侧链末端磷酸盐的两个氧在两个Sn原子之间桥接的双单齿[Sn-O = 2.074(3), 2.100(5) A]。硫胺素部分具有 F 构象,扭转角为 C(2)-N(3)-C(3,