Palmer Joshua H, Upmacis Rita K
Department of Chemistry, Columbia University, New York, NY 10027, USA.
Haskins Laboratories, Dept. of Chemistry, Pace University, New York, NY 10038, USA.
Acta Crystallogr E Crystallogr Commun. 2015 Feb 21;71(Pt 3):284-7. doi: 10.1107/S2056989015002819. eCollection 2015 Mar 1.
1-(2-Hy-droxy-eth-yl)-2-methyl-5-nitro-1H-imidazole (metronidazole, MET) is a medication that is used to treat infections by a variety of anaerobic organisms, but there are relatively few reports of the structures of metal compounds that exhibit coordination of metronidazole. We have demonstrated that MET reacts with AgBF4 to give [Ag(MET)2]BF4·CH3OH, in which the Ag(I) cation is coordinated by two MET ligands with a trans arrangement. The structure of [Ag(MET)2]BF4 exhibits some inter-esting differences from its nitrate counterpart, [Ag(MET)2]NO3 [Fun et al. (2008). Acta Cryst. E64, m668]. For instance, although the two MET ligands of both [Ag(MET)2]BF4 and [Ag(MET)2]NO3 are almost coplanar, the former compound has an anti-like geometry with a mol-ecular inversion center, but the latter has a syn-like arrangement. In the crystal, the BF4 (-) anion is linked by an O-H⋯F hydrogen bond to the methanol solvent molecule, which is, in turn, linked to the cation by an O-H⋯O hydrogen bond; the components of the structure are linked by O-H⋯O hydrogen bonds, forming chains along [001]. One of the MET ligands and the BF4 (-) anion are disordered over two sets of sites with ratios of refined occupancies 0.501 (17):0.499 (17) and 0.539 (19):0.461 (19), respectively.
1-(2-羟乙基)-2-甲基-5-硝基-1H-咪唑(甲硝唑,MET)是一种用于治疗多种厌氧菌感染的药物,但关于表现出甲硝唑配位作用的金属化合物结构的报道相对较少。我们已经证明,MET与AgBF₄反应生成[Ag(MET)₂]BF₄·CH₃OH,其中Ag(I)阳离子由两个呈反式排列的MET配体配位。[Ag(MET)₂]BF₄的结构与其硝酸盐对应物[Ag(MET)₂]NO₃[Fun等人(2008年)。《晶体学报》E64,m668]表现出一些有趣的差异。例如,尽管[Ag(MET)₂]BF₄和[Ag(MET)₂]NO₃的两个MET配体几乎共面,但前一种化合物具有带有分子反演中心的反式几何结构,而后一种具有顺式排列。在晶体中,BF₄⁻阴离子通过O-H⋯F氢键与甲醇溶剂分子相连,而甲醇溶剂分子又通过O-H⋯O氢键与阳离子相连;结构的各组分通过O-H⋯O氢键相连,沿[001]方向形成链。其中一个MET配体和BF₄⁻阴离子在两组位置上无序,精制占有率之比分别为0.501 (17):0.499 (17)和0.539 (19):0.461 (19)。