Information card for entry 4107659

Structure parameters

• Formula: C20 H23 Cl O5
• Calculated formula: C20 H23 Cl O5
• SMILES: Clc1cc2c(cc1)C(=O)[C@](C(=C)CC(=O)OCC)(C(=O)OC(C)(C)C)C2
• Title of publication: Organocatalytic Asymmetric Conjugate Addition to Allenic Esters and Ketones
• Authors of publication: Petteri Elsner; Luca Bernardi; Giorgio Dela Salla; Jacob Overgaard; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4897 - 4905
• a: 9.5352 ± 0.0003 Å
• b: 6.865 ± 0.0002 Å
• c: 15.2561 ± 0.0005 Å
• α: 90°
• β: 100.276 ± 0.001°
• γ: 90°
• Cell volume: 982.63 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0402
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No