Information card for entry 1563717

Structure parameters

• Formula: C22 H13 F3 O2
• Calculated formula: C22 H13 F3 O2
• SMILES: FC(F)(F)C1=C(C2(c3c(C1=O)cccc3)C=CC(=O)C=C2)c1ccccc1
• Title of publication: Electrooxidative Dearomatization of Biaryls: Synthesis of Tri- and Difluoromethylated Spiro[5.5]trienones
• Authors of publication: Zhang, Yan; Ma, Chanchan; Struwe, Julia; Feng, Jian; Zhu, Gangguo; Ackermann, Lutz
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.4761 ± 0.0008 Å
• b: 10.1707 ± 0.0008 Å
• c: 33.232 ± 0.002 Å
• α: 90°
• β: 97.508 ± 0.003°
• γ: 90°
• Cell volume: 3510.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No