Information card for entry 4110268

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: O=C(OC)[C@]1(c2ccccc2)CC(=C)C[C@@H](C(=O)O)C1.O=C(OC)[C@@]1(c2ccccc2)CC(=C)C[C@H](C(=O)O)C1
• Title of publication: Palladium-Catalyzed Synthesis of Spiro[2.4]heptanes: Ligand-Dependent Position Control in the Nucleophilic Attack to a π-Allylpalladium Intermediate
• Authors of publication: Ryo Shintani; Soyoung Park; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14866 - 14867
• a: 7.328 ± 0.005 Å
• b: 8.183 ± 0.005 Å
• c: 12.226 ± 0.01 Å
• α: 72.48 ± 0.03°
• β: 88.5 ± 0.03°
• γ: 76.67 ± 0.02°
• Cell volume: 679.5 ± 0.8 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No