Information card for entry 7151698

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O[C@@]1([C@H](C(=O)c2ccccc2)[C@@H](COC(=O)C)CC=C1)c1ccccc1.O[C@]1([C@@H](C(=O)c2ccccc2)[C@H](COC(=O)C)CC=C1)c1ccccc1
• Title of publication: A tandem reaction of organozinc reagent prepared from palladium-catalyzed umpolung method: diastereoselective formation of cyclohexene derivatives bearing three adjacent stereocenters.
• Authors of publication: Sada, Mutsumi; Nomura, Kenichi; Matsubara, Seijiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1389 - 1393
• a: 6.0102 ± 0.0006 Å
• b: 10.0194 ± 0.0009 Å
• c: 15.9053 ± 0.0015 Å
• α: 81.28 ± 0.002°
• β: 83.245 ± 0.002°
• γ: 75.899 ± 0.002°
• Cell volume: 914.94 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No