Information card for entry 7159850

Structure parameters

• Formula: C25 H19 F3 N4 O
• Calculated formula: C25 H19 F3 N4 O
• SMILES: FC(F)(F)C1=NN([C@@]2(C(=O)N(N=C2C)c2ccccc2)[C@H]1c1ccccc1)c1ccccc1.FC(F)(F)C1=NN([C@]2(C(=O)N(N=C2C)c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1
• 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: 9.0184 ± 0.0001 Å
• b: 19.8009 ± 0.0003 Å
• c: 12.6774 ± 0.0002 Å
• α: 90°
• β: 101.082 ± 0.001°
• γ: 90°
• Cell volume: 2221.62 ± 0.06 ų
• Cell temperature: 287.3 ± 0.2 K
• Ambient diffraction temperature: 287.3 ± 0.2 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: 0.0581
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No