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Information card for entry 2021484
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| Coordinates | 2021484.cif |
|---|---|
| Structure factors | 2021484.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021484.cif 2021484.hkl |
| 213618 | 2019-02-13 | cif/ hkl/ Adding structures of 2021484 via cif-deposit CGI script. |
2021484.cif 2021484.hkl |
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Users of the data should acknowledge the original authors of the
structural data.