Information card for entry 7112474

Structure parameters

• Formula: C24 H25 Cl O4
• Calculated formula: C24 H25 Cl O4
• SMILES: Clc1ccc2OC(=O)[C@](c2c1)(Cc1ccccc1)CC(=C\C(=O)OC(C)(C)C)\C
• 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: 6.4505 ± 0.0014 Å
• b: 7.7509 ± 0.0017 Å
• c: 42.666 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2133.2 ± 0.8 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: 0.0506
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.719
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No