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-Reference-Cited by-同舟云学术

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

Published:2013-08-03 Issue:9 Volume:69 Page:972-976
ISSN:0108-2701
Container-title:Acta Crystallographica Section C Crystal Structure Communications
language:
Short-container-title:Acta Crystallogr C

Author:

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

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. The13C 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.

Publisher

International Union of Crystallography (IUCr)

Subject

General Biochemistry, Genetics and Molecular Biology,General Medicine

Link

http://journals.iucr.org/c/issues/2013/09/00/yf3036/yf3036.pdf

Reference31 articles.

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