Information card for entry 7159848

Structure parameters

• Formula: C25 H18 Cl2 F2 N4 O
• Calculated formula: C25 H18 Cl2 F2 N4 O
• SMILES: Clc1cc(N2N=C([C@H]([C@]32C(=O)N(N=C3C)c2ccccc2)c2ccccc2)C(F)F)cc(Cl)c1.Clc1cc(N2N=C([C@@H]([C@@]32C(=O)N(N=C3C)c2ccccc2)c2ccccc2)C(F)F)cc(Cl)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: 19.8243 ± 0.0004 Å
• b: 7.1803 ± 0.0001 Å
• c: 16.7155 ± 0.0003 Å
• α: 90°
• β: 104.02 ± 0.002°
• γ: 90°
• Cell volume: 2308.48 ± 0.07 ų
• Cell temperature: 274.7 ± 0.3 K
• Ambient diffraction temperature: 274.7 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No