Information card for entry 7115879

Structure parameters

• Formula: C16 H19 F O2
• Calculated formula: C16 H19 F O2
• SMILES: F[C@H]1[C@@]2(C(=O)CCC2)c2cccc(OC)c2[C@@H](C)C1
• Title of publication: Enantioselective halogenative semi-pinacol rearrangement: a stereodivergent reaction on a racemic mixture
• Authors of publication: Fedor Romanov-Michailidis; Marion Pupier; Laure Guenee; Alexandre Alexakis
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13461
• a: 6.10937 ± 0.00008 Å
• b: 10.50654 ± 0.00013 Å
• c: 21.0764 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1352.86 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No