Information card for entry 7159849

Structure parameters

• Formula: C25 H18 Cl2 F2 N4 O
• Calculated formula: C25 H18 Cl2 F2 N4 O
• SMILES: Clc1cc(Cl)cc(N2N=C([C@H]([C@]32C(=NN(c2ccccc2)C3=O)C)c2ccccc2)C(F)F)c1.Clc1cc(Cl)cc(N2N=C([C@H](c3ccccc3)[C@@]32C(=NN(c2ccccc2)C3=O)C)C(F)F)c1
• 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: 18.9993 ± 0.0002 Å
• b: 11.37225 ± 0.00015 Å
• c: 43.5762 ± 0.0005 Å
• α: 90°
• β: 96.9104 ± 0.0011°
• γ: 90°
• Cell volume: 9346.89 ± 0.19 ų
• Cell temperature: 301.71 ± 0.1 K
• Ambient diffraction temperature: 301.71 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No