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Wiley, Journal of Heterocyclic Chemistry, 2(41), p. 285-289, 2004

DOI: 10.1002/jhet.5570410223

Wiley-VCH Verlag, ChemInform, 34(35), 2004

DOI: 10.1002/chin.200434023

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Study of the Structure of 1-Hydroxymethylindazole and 1-Hydroxymethylbenzotriazole by X-Ray Crystallography, Multinuclear NMR in Solution and DFT Calculations

Journal article published in 2004 by Ibon Alkorta ORCID, José Elguero, Nadine Jagerovic ORCID, Alain Fruchier, Glenn P. A. Yap
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Abstract

1-Hydroxymethylindazole and 1-hydroxymethylbenzotriazole have been studied in solution by 1H, 13C and 15N NMR spectroscopy and the X-ray structure of the second compound determined. DFT and GIAO calculations have been used to discuss geometries, energies (comparatively with 2-substituted isomers) and NMR chemical shifts.