Information card for entry 4038507

Structure parameters

• Formula: C18 H17 F3 N2 O5
• Calculated formula: C18 H17 F3 N2 O5
• Title of publication: Collaborative Activation of Trifluoroacetyl Diazoester by a Lewis Acid and Base for the Synthesis of Polysubstituted 4-Trifluoromethylpyrazoles.
• Authors of publication: Fang, Zheng; Yin, Hongshan; Lin, Lu; Wen, Shunli; Xie, Lili; Huang, Yangjie; Weng, Zhiqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8714 - 8722
• a: 8.6117 ± 0.0006 Å
• b: 13.1472 ± 0.0007 Å
• c: 16.255 ± 0.0013 Å
• α: 90°
• β: 95.684 ± 0.007°
• γ: 90°
• Cell volume: 1831.3 ± 0.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0761
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No