Information card for entry 1507644

Structure parameters

• Formula: C22 H22 O5
• Calculated formula: C22 H22 O5
• SMILES: O1C2(C[C@@](C(=O)OC)(c3ccccc3)[C@@H]1c1ccc(cc1)C(=O)OC)CC2.O1C2(C[C@](C(=O)OC)(c3ccccc3)[C@H]1c1ccc(cc1)C(=O)OC)CC2
• 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: 8.28074 ± 0.00015 Å
• b: 10.78047 ± 0.00019 Å
• c: 41.173 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3675.52 ± 0.12 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 ± 1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No