Information card for entry 2021484

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-(2,4-Dimethylphenyl)-2,2,2-trifluoro-<i>N</i>'-(3-methoxybenzylidene)acetohydrazide
• Formula: C18 H17 F3 N2 O2
• Calculated formula: C18 H17 F3 N2 O2
• SMILES: C(F)(F)(F)C(=O)N(/N=C/c1cc(OC)ccc1)c1c(C)cc(C)cc1
• Title of publication: The structure of the anti-aging agent J147 used for treating Alzheimer's disease
• Authors of publication: Clarkson, Guy J.; Farrán, M. Ángeles; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, José
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 15.0494 ± 0.0003 Å
• b: 14.2369 ± 0.0003 Å
• c: 7.9898 ± 0.0002 Å
• α: 90°
• β: 99.025 ± 0.002°
• γ: 90°
• Cell volume: 1690.68 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes