Information card for entry 1566747

Structure parameters

• Formula: C43 H30 O
• Calculated formula: C43 H30 O
• SMILES: O=C1[C@@H]([C@@]2(c3c4c(c5c(c3[C@@H](c3ccccc3)[C@]12c1ccccc1)cccc5)cccc4)c1ccccc1)c1ccccc1.O=C1[C@H]([C@]2(c3c4c(c5c(c3[C@H](c3ccccc3)[C@@]12c1ccccc1)cccc5)cccc4)c1ccccc1)c1ccccc1
• Title of publication: Nickel-Catalyzed Skeletal Transformation of Tropone Derivatives via C–C Bond Activation: Catalyst-Controlled Access to Diverse Ring Systems
• Authors of publication: Kodama, Takuya; Saito, Kanako; Tobisu, Mamoru
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.0907 ± 0.0005 Å
• b: 10.1466 ± 0.0003 Å
• c: 22.1188 ± 0.0007 Å
• α: 90°
• β: 94.055 ± 0.003°
• γ: 90°
• Cell volume: 2930.6 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No