Information card for entry 4035636

Structure parameters

• Formula: C19 H30 O5
• Calculated formula: C19 H30 O5
• SMILES: C1CC[C@H]2C[C@H](C[C@@]1(C2=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• 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: 10.6537 ± 0.0001 Å
• b: 10.6537 ± 0.0001 Å
• c: 29.4663 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2896.39 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No