Information card for entry 4035635

Structure parameters

• Formula: C20 H29 Br O6
• Calculated formula: C20 H29 Br O6
• SMILES: BrC1=C([C@@H]2C[C@@H](C[C@](C1=O)(C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC
• Title of publication: Enantioselective Michael Reaction of Cyclic β-Ketoesters with Morita-Baylis-Hillman Derivatives Using a Phase-Transfer Catalyst.
• Authors of publication: Takagi, Ryukichi; Fujii, Emi; Kondo, Hirotoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11191 - 11203
• a: 10.8906 ± 0.0006 Å
• b: 13.1404 ± 0.0007 Å
• c: 14.9044 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2132.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0222
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No