Information card for entry 4109356

Structure parameters

• Formula: C25 H26 O4
• Calculated formula: C25 H26 O4
• SMILES: O(C(C)(C)C)C(=O)[C@]1(C(=O)c2c(cccc2)C1)C/C=C/CC(=O)c1ccccc1
• Title of publication: Organocatalytic Asymmetric 1,6-Additions of β-Ketoesters and Glycine Imine
• Authors of publication: Luca Bernardi; Jesús López-Cantarero; Barbara Niess; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5772 - 5778
• a: 8.8625 ± 0.0001 Å
• b: 8.8625 ± 0.0001 Å
• c: 47.1249 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3205.48 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No