Information card for entry 1511907

Structure parameters

• Chemical name: rac (2S,3R)-methyl 3-(N-allyl-4-methylphenylsulfonamido) -2-bromo-3-ethoxypropanoate
• Formula: C16 H22 Br N O5 S
• Calculated formula: C16 H22 Br N O5 S
• SMILES: C=CCN(S(=O)(=O)c1ccc(cc1)C)[C@@H]([C@@H](C(=O)OC)Br)OCC.C=CCN(S(=O)(=O)c1ccc(cc1)C)[C@H]([C@H](C(=O)OC)Br)OCC
• 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: 8.334 ± 0.002 Å
• b: 17.631 ± 0.004 Å
• c: 13.162 ± 0.003 Å
• α: 90°
• β: 98.01 ± 0.004°
• γ: 90°
• Cell volume: 1915.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No