Information card for entry 1507645

Structure parameters

• Formula: C22 H22 O5
• Calculated formula: C22 H22 O5
• SMILES: O1[C@H]([C@](CC(=C)C1)(C(=O)OC)c1ccccc1)c1ccc(cc1)C(=O)OC
• Title of publication: Palladium-Catalyzed Synthesis of 4-Oxaspiro[2.4]heptanes via Central Attack of Oxygen Nucleophiles to π-Allylpalladium Intermediates.
• Authors of publication: Shintani, Ryo; Ito, Tomoaki; Hayashi, Tamio
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2410 - 2413
• a: 8.5429 ± 0.0003 Å
• b: 11.8569 ± 0.0003 Å
• c: 18.4536 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.21 ± 0.1 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 ± 1 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 significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No