Information card for entry 7109116

Structure parameters

• Formula: C27 H23 Cl O4
• Calculated formula: C27 H23 Cl O4
• SMILES: Clc1cc2c(cc1)C[C@](C2=O)(C1c2c(Oc3c1cccc3)cccc2)C(=O)OC(C)(C)C
• Title of publication: Catalytic asymmetric cross-dehydrogenative coupling: activation of C-H bonds by a cooperative bimetallic catalyst system
• Authors of publication: Weidi Cao; Xiaohua Liu; Ruixue Peng; Peng He; Lili Lin; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3470
• a: 8.0885 ± 0.0004 Å
• b: 16.7224 ± 0.0005 Å
• c: 9.1381 ± 0.0005 Å
• α: 90°
• β: 113.44 ± 0.006°
• γ: 90°
• Cell volume: 1134.01 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0566
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No