Information card for entry 4119204

Structure parameters

• Formula: C23 H23 Cl O4
• Calculated formula: C23 H23 Cl O4
• SMILES: Clc1cc2c(OC(=O)[C@]2(Cc2ccccc2)C/C=C/C(=O)OC(C)(C)C)cc1
• Title of publication: Exploiting the Modularity of Ion-Paired Chiral Ligands for Palladium-Catalyzed Enantioselective Allylation of Benzofuran-2(3H)-ones
• Authors of publication: Kohsuke Ohmatsu; Mitsunori Ito; Tomoatsu Kunieda; Takashi Ooi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 590 - 593
• a: 6.4664 ± 0.0007 Å
• b: 24.377 ± 0.003 Å
• c: 20.197 ± 0.002 Å
• α: 90°
• β: 90.982 ± 0.002°
• γ: 90°
• Cell volume: 3183.2 ± 0.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No