Information card for entry 1573465

Structure parameters

• Formula: C22 H19 F O2
• Calculated formula: C22 H19 F O2
• SMILES: FC1=C(CC2C(=O)OCC32CC1(C3)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of fluorine-containing bicyclo[4.1.1]octenes <i>via</i> photocatalyzed defluorinative (4 + 3) annulation of bicyclo[1.1.0]butanes with <i>gem</i>-difluoroalkenes.
• Authors of publication: Zhang, Kuan; Gao, Zhengyang; Xia, Yan; Li, Pengfei; Gao, Pin; Duan, Xin-Hua; Guo, Li-Na
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1411 - 1416
• a: 11.4103 ± 0.0002 Å
• b: 16.6264 ± 0.0003 Å
• c: 9.2337 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1751.75 ± 0.05 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No