Information card for entry 7112475

Structure parameters

• Formula: C21 H23 O5 P
• Calculated formula: C21 H23 O5 P
• SMILES: P(=O)(OC)(/C=C(/C[C@]1(Cc2ccccc2)c2ccccc2OC1=O)C)OC
• Title of publication: Ligand-controlled E/Z selectivity and enantioselectivity in palladium-catalyzed allylation of benzofuranones with 1,2-disubstituted allylic carbonates
• Authors of publication: Kohsuke Ohmatsu; Mitsunori Ito; Takashi Ooi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4554
• a: 8.647 ± 0.003 Å
• b: 9.403 ± 0.004 Å
• c: 24.219 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1969.2 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No