Information card for entry 1564782

Structure parameters

• Formula: C28 H22 O3
• Calculated formula: C28 H22 O3
• SMILES: O=C1[C@@]([C@@]2(OC(=O)C(=C2c2ccccc2)c2ccccc2)C=C1)(C)Cc1ccccc1
• Title of publication: Enantioselective palladium-catalyzed C(sp2)‒C(sp2) σ bond activation of cyclopropenones by merging desymmetrization and (3 + 2) spiroannulation with cyclic 1,3-diketones
• Authors of publication: Zhou, Han-Qi; Gu, Xing-Wei; Zhou, Xiao-Hua; Li, Li; Ye, Fei; Yin, Guan-Wu; Xu, Zheng; Xu, Li-Wen
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.299 ± 0.0001 Å
• b: 10.9971 ± 0.0001 Å
• c: 28.3111 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.47 ± 0.04 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No