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在4位带有羧酸基团的三（吡唑-1-基）甲烷：二水合{1-[双（4-羧基-3,5-二甲基-1H-吡唑-1-基）甲基]-3,5-二甲基-1H-吡唑-4-羧酸根}钠

A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxylato}sodium dihydrate.

作者信息

Alkorta Ibon, Elguero José, García María Ángeles, López Concepción, Claramunt Rosa M, Andrade Gabriel A, Yap Glenn P A

机构信息

Instituto de Química Médica (CSIC), Juan de la Cierva 3, E-28006 Madrid, Spain.

出版信息

Acta Crystallogr C. 2013 Sep;69(Pt 9):972-6. doi: 10.1107/S0108270113018969. Epub 2013 Aug 3.

DOI:10.1107/S0108270113018969
PMID:24005502
Abstract

A low-resolution X-ray molecular structure of the title hydrated salt, [Na(C19H21N6O6)]·2H2O, displays scorpionate character and resolves apparent ambiguities between solution and solid-state NMR spectroscopies. The (13)C NMR CPMAS spectrum is consistent with this structure showing some splittings, which have been rationalized using GIAO/B3LYP/6-311++G(d,p) theoretical calculations.

摘要

标题水合盐[Na(C₁₉H₂₁N₆O₆)]·2H₂O的低分辨率X射线分子结构显示出螯合特性，并解决了溶液核磁共振光谱和固态核磁共振光谱之间明显的模糊性。¹³C核磁共振交叉极化/魔角旋转（CPMAS）光谱与该结构一致，显示出一些分裂，这些分裂已通过GIAO/B3LYP/6-311++G(d,p)理论计算得到合理解释。

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