Information card for entry 7109229

Structure parameters

• Formula: C31 H39 Cl O3
• Calculated formula: C31 H39 Cl O3
• SMILES: ClCc1ccc(CC[C@@H]2CC3=CC(=O)CC[C@@]3([C@@H]3[C@@H]2[C@H]2[C@](CC3)([C@@]3(OC(=O)CC3)CC2)C)C)cc1
• Title of publication: Hydrometallation-asymmetric conjugate addition: application to complex molecule synthesis
• Authors of publication: Rebecca M. Maksymowicz; Philippe M. C. Roth; Amber L. Thompson; Stephen P. Fletcher
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4211
• a: 10.5479 ± 0.0001 Å
• b: 12.7584 ± 0.0001 Å
• c: 19.3047 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.92 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0278
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No