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The structures of chiral and racemate campho[2,3-c]pyrazole: A combined crystallographic, solid-state NMR and computational study

AuthorsYap, G. P. A.; Claramunt, Rosa M.; López, C; García, M. A.; Pérez-Medina, Carlos; Alkorta, Ibon ; Elguero, José
Issue Date2010
CitationJournal of Molecular Structure 965: 74- 81 (2010)
AbstractCrystallographic and solid CPMAS NMR studies were performed on the (4S,7R)-enantiomer as well as on the (4S,7R)- and (4R,7S)-7,8,8-trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole racemate. Both crystallize with six independent molecules forming two trimers. Assignment of the 13C chemical shifts to the six molecules, slighting differing in geometry, was carried out by comparison with GIAO/B3LYP/6-31G(d) calculations. © 2009 Elsevier B.V. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.molstruc.2009.11.041
Identifiersdoi: 10.1016/j.molstruc.2009.11.041
issn: 0022-2860
Appears in Collections:(IQM) Artículos
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