Information card for entry 7115881

Structure parameters

• Formula: C16 H19 Br O
• Calculated formula: C16 H19 Br O
• SMILES: Br[C@@H]1[C@@]2(c3cccc(c3[C@H](C1)C)C)C(=O)CCC2
• 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: 7.28437 ± 0.00012 Å
• b: 7.79577 ± 0.00013 Å
• c: 24.4543 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.69 ± 0.04 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: 0.0282
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No