Information card for entry 2235251

Structure parameters

• Chemical name: 1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanol
• Formula: C10 H9 F2 N3 O
• Calculated formula: C10 H9 F2 N3 O
• SMILES: Fc1c(ccc(F)c1)[C@H](O)Cn1ncnc1
• Title of publication: 1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanol
• Authors of publication: Kesternich, Victor; Nelson-González, Ronald; Pérez-Fehrmann, Marcia; Cárdenas, Alejandro; Brito, Iván
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1727
• a: 5.377 ± 0.0011 Å
• b: 12.598 ± 0.003 Å
• c: 15.601 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1056.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes