Information card for entry 1511908

Structure parameters

• Chemical name: rac (2R,3R) 2-bromo-1-ethoxy-2-phenylethyl)-4-methyl-N-phenylbenzenesulfonamide
• Formula: C23 H24 Br N O3 S
• Calculated formula: C23 H24 Br N O3 S
• SMILES: Br[C@@H]([C@@H](OCC)N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1.Br[C@H]([C@H](OCC)N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1
• Title of publication: Iodine(III)-Mediated Umpolung of Bromide Salts for the Ethoxybromination of Enamides.
• Authors of publication: Nocquet-Thibault, Sophie; Retailleau, Pascal; Cariou, Kevin; Dodd, Robert H.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1842 - 1845
• a: 24.175 ± 0.005 Å
• b: 15.224 ± 0.003 Å
• c: 12.249 ± 0.002 Å
• α: 90°
• β: 103.389 ± 0.004°
• γ: 90°
• Cell volume: 4385.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1471
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.3274
• Weighted residual factors for all reflections included in the refinement: 0.3654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.47
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No