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Solid-state structure and tautomerism of 2-aminotroponimines studied by X-ray crystallography and multinuclear NMR spectroscopy

Solid-state structure and tautomerism of 2-aminotroponimines studied by X-ray crystallography and multinuclear NMR spectroscopy. Claramunt, Rosa M.; Sanz, Dionisia; Perez-Torralba, Marta; Pinilla, Elena; Torres, M. Rosario; Elguero, Jose (Departamento de Quimica Organica y Bio-Organica, Facultad de Ciencias, UNED, Madrid 28040, Spain). European Journal of Organic Chemistry, (21), 4452-4466 (English) 2004 Wiley-VCH Verlag GmbH & Co. KGaA. CODEN: EJOCFK. ISSN: 1434-193X.There are some reagents with their cas registry numbers 647841-43-8 and 765-39-9 are used in this study. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Section cross-reference(s): 75 Structural studies in the solid state by x-ray crystallog. and by 13C and 15N CPMAS NMR spectroscopy carried out on 2-aminotroponimine derivs. has allowed to establish the existence of hydrogen bonding and to det. the most stable tautomer. Almost all the structures reflect the classical double-well potential function for the N-H×××N hydrogen bonds. Only in the case of the compd. N-(pyrrol-1-yl)-2-(pyrrol-1-ylamino)troponimine (5) the crystal structure shows two independent mols., one with a classical hydrogen bond and another with either a single-well or a low-barrier hydrogen bond. The structure of this compd. is discussed using the solid-state NMR spectroscopic data. 2-Aminotropones, as intermediates to the 2-aminotroponimines, show the oxo-tautomer as the stable form. B3LYP/6-31G* calcns. are used to rationalize the exptl. results. .