Information card for entry 2021082

Structure parameters

• Chemical name: 1-(3,4-Dimethylphenyl)-4-(3-methoxyphenyl)-5-trifluoromethyl-1<i>H</i>-1,2,3-triazole
• Formula: C18 H16 F3 N3 O
• Calculated formula: C18 H16 F3 N3 O
• SMILES: c1(c(C(F)(F)F)n(c2cc(c(cc2)C)C)nn1)c1cc(ccc1)OC
• 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: 9.5097 ± 0.0013 Å
• b: 17.921 ± 0.002 Å
• c: 20.011 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3410.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes