Information card for entry 7159847

Structure parameters

• Formula: C25 H20 F2 N4 O
• Calculated formula: C25 H20 F2 N4 O
• Title of publication: Synthesis of difluoromethylated spiropyrazolones <i>via</i> [3 + 2] cycloaddition of difluoroacetohydrazonoyl bromides with alkylidene pyrazolones.
• Authors of publication: Feng, Yang; Ren, Yuanyuan; Tang, Duoduo; Wang, Ke-Hu; Wang, Junjiao; Huang, Danfeng; Lv, Xiaobo; Hu, Yulai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 2797 - 2812
• a: 8.9855 ± 0.0002 Å
• b: 19.7009 ± 0.0003 Å
• c: 12.8893 ± 0.0002 Å
• α: 90°
• β: 102.475 ± 0.002°
• γ: 90°
• Cell volume: 2227.83 ± 0.07 ų
• Cell temperature: 301.78 ± 0.1 K
• Ambient diffraction temperature: 301.78 ± 0.1 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: 0.0711
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No