Information card for entry 7115878

Structure parameters

• Formula: C16 H19 F O
• Calculated formula: C16 H19 F O
• SMILES: F[C@@H]1C[C@@H](C)c2c(C)cccc2[C@]21CCCC2=O
• 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: 8.9713 ± 0.0003 Å
• b: 7.80672 ± 0.00018 Å
• c: 9.976 ± 0.0003 Å
• α: 90°
• β: 111.826 ± 0.004°
• γ: 90°
• Cell volume: 648.6 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No