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The structure of the anti-aging agent J147 used for treating Alzheimer’s disease

AuthorsClarkson, G. D.; Farrán, M. Ángeles; Claramunt, Rosa M.; Alkorta, Ibon ; Elguero, José
KeywordsDFT calculations
Anti-aging agent
GIAO calculations
Alzheimer’s disease
Crystal structure
Issue Date2019
PublisherJohn Wiley & Sons
CitationActa Crystallographica Section C: Structural Chemistry 75: 271- 276 (2019)
AbstractThe molecular structure of the anti-aging agent J147 [systematic name: (E)-N-(2,4-di­methylphenyl)-2,2,2-tri­fluoro-N′-(3-methoxybenzylidene)acetohydrazide], C H F N O , has been determined at 150 K. The crystal structure corresponds to the minimum-energy conformation in the gas phase calculated by density functional theory (DFT). 15 other conformations have been calculated and compared with the minimum, denoted 1111. NMR spectroscopic data have been obtained and compared with those from Gauge Independent Atomic Orbital (GIAO) calculations. DFT calculations allow the reduction of the 16 possible rotamers to the four most stable (i.e. 1111, 1112, 1121 and 1222); in addition, the calculated barriers connecting these minima are low enough to permit their interconversion. Comparison of the NMR spectroscopic results, both experimental and calculated, point to the 1121 isomer being present in chloroform solution.
Publisher version (URL)http://dx.doi.org/10.1107/S205322961900144X
Identifiersdoi: 10.1107/S205322961900144X
issn: 2053-22962
Appears in Collections:(IQM) Artículos
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