Information card for entry 2021087

Structure parameters

• Chemical name: 3-[4-(3,4-Dimethoxyphenyl)-5-(trifluoromethyl)-1<i>H</i>-1,2,3-triazol-1-yl]phenol
• Formula: C17 H14 F3 N3 O3
• Calculated formula: C17 H14 F3 N3 O3
• SMILES: COc1c(OC)cc(cc1)c1nnn(c1C(F)(F)F)c1cc(O)ccc1
• Title of publication: The structures of 1,4-diaryl-5-trifluoromethyl-1<i>H</i>-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease
• Authors of publication: Farrán, M. Ángeles; Bonet, M. Ángels; Claramunt, Rosa M.; Torralba, M. Carmen; Alkorta, Ibon; Elguero, José
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 513 - 522
• a: 12.267 ± 0.002 Å
• b: 8.4334 ± 0.0014 Å
• c: 15.686 ± 0.003 Å
• α: 90°
• β: 93.904 ± 0.003°
• γ: 90°
• Cell volume: 1619 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1731
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes