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The chiral structure of 1H-indazoles in the solid state: A crystallographic, vibrational circular dichroism and computational study

AuthorsGonzález, J. J. L.; Ureña, F. P.; Moreno, J. R. A.; Mata, Ignasi ; Molins, Elies ; Claramunt, Rosa M.; López, C.; Alkorta, Ibon ; Elguero, José
Issue Date2012
PublisherRoyal Society of Chemistry (UK)
CitationNew Journal of Chemistry 36: 749- 758 (2012)
AbstractA survey of the Cambridge Crystallographic Database reveals that there are 17 1H-indazoles forming dimers (7), trimers (4) and catemers or chains (6). Amongst the catemers there is one centrosymmetric compound and five non-centrosymmetric ones that crystallize in chiral helices, either M or P, including indazole itself, whose structure has been determined anew. An explanation will be provided for how an achiral molecule crystallizes in a chiral space group. The second part of the paper is devoted to the use of Vibrational Circular Dichroism (VCD) for determining the absolute configuration of a crystal of indazole. This previously needs the complete assignment of its IR and Raman spectra in solution and in the solid-state based on B3LYP/6-31G(d) calculations of indazole dimers and trimers, which are already chiral. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2012.
Identifiersdoi: 10.1039/c2nj20820b
issn: 1144-0546
e-issn: 1369-9261
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