Information card for entry 7158648

Structure parameters

• Formula: C22 H17 Br F N3 O2
• Calculated formula: C22 H17 Br F N3 O2
• Title of publication: Cu catalyzed [4 + 2] cycloaddition for the synthesis of highly substituted 3-fluoropyridines
• Authors of publication: Fu, Yiwei; Shi, Haoyu; Lei, Shengshu; Shi, Lei; Li, Hao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.8225 ± 0.0003 Å
• b: 20.5256 ± 0.0008 Å
• c: 11.2425 ± 0.0004 Å
• α: 90°
• β: 104.621 ± 0.001°
• γ: 90°
• Cell volume: 1969.94 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No