Information card for entry 1517923

Structure parameters

• Formula: C20 H21 Br F N O2 S
• Calculated formula: C20 H21 Br F N O2 S
• SMILES: Brc1c2c(ccc1)[C@]1([C@@H](NS(=O)(=O)c3ccc(cc3)C)CC1)[C@H](CC2)F.Brc1c2c(ccc1)[C@@]1([C@H](NS(=O)(=O)c3ccc(cc3)C)CC1)[C@@H](CC2)F
• Title of publication: Enantioselective Catalytic Fluorinative Aza-semipinacol Rearrangement.
• Authors of publication: Romanov-Michailidis, Fedor; Pupier, Marion; Besnard, Céline; Bürgi, Thomas; Alexakis, Alexandre
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 4988 - 4991
• a: 18.6948 ± 0.0004 Å
• b: 7.70147 ± 0.00015 Å
• c: 26.3894 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3799.48 ± 0.14 ų
• Cell temperature: 180.1 ± 0.6 K
• Ambient diffraction temperature: 180.1 ± 0.6 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No