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

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

doi:10.1107/S0108270113018969

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

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

Authors

Ibon Alkorta¹, José Elguero, María Ángeles García, Concepción López, Rosa M Claramunt, Gabriel A Andrade, Glenn P A Yap

Affiliation

¹ Instituto de Química Médica (CSIC), Juan de la Cierva 3, E-28006 Madrid, Spain.

PMID: 24005502
DOI: 10.1107/S0108270113018969

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.

Keywords: NMR; crystal structure; scorpionate chelating effect; scorpionates; tris(pyrazol-1-yl)methane.