Information card for entry 4035828

Structure parameters

• Formula: C22 H29 F O4
• Calculated formula: C22 H29 F O4
• SMILES: C1CCC2([C@]3(CCC(=O)[C@]([C@H]13)([C@H](c1cc(ccc1)F)OC)C)C)OCCO2.C1CCC2([C@@]3(CCC(=O)[C@@]([C@@H]13)([C@@H](c1cc(ccc1)F)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: 14.4722 ± 0.0013 Å
• b: 7.4682 ± 0.0007 Å
• c: 19.5138 ± 0.0014 Å
• α: 90°
• β: 113.454 ± 0.005°
• γ: 90°
• Cell volume: 1934.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No