Information card for entry 4035829

Structure parameters

• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• SMILES: C1CCC2([C@@]3(CCC(=O)[C@@]([C@@H]13)([C@@H](c1ccccc1)OC)C)C)OCCO2
• Title of publication: Access to Wieland-Miescher Diketone-Derived Building Blocks by Stereoselective Construction of the C-9 Quaternary Carbon Center Using the Mukaiyama Aldol Reaction.
• Authors of publication: Schiavo, Lucie; Lebedel, Ludivine; Massé, Paul; Choppin, Sabine; Hanquet, Gilles
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6247 - 6258
• a: 7.8995 ± 0.0003 Å
• b: 8.2826 ± 0.0003 Å
• c: 29.6905 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1942.6 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No