Information card for entry 1504308

Structure parameters

• Formula: C20 H19 Br2 N O5 S
• Calculated formula: C20 H19 Br2 N O5 S
• SMILES: Br[C@]1(N(S(=O)(=O)c2ccc(cc2)C)[C@H]1[C@H](Br)C(=O)OCC)C(=O)c1ccccc1.Br[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1[C@@H](Br)C(=O)OCC)C(=O)c1ccccc1
• Title of publication: Unexpected multiple electrophilic addition reaction of (Z)-alk-2-en-4-ynoates with N,N-dibromo-p-toluenesulfonamide (TsNBr(2)): a highly diastereoselective synthesis of densely functionalized aziridines.
• Authors of publication: Shen, Ruwei; Huang, Xian
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 5698 - 5701
• a: 7.1285 ± 0.0011 Å
• b: 11.5022 ± 0.0019 Å
• c: 13.676 ± 0.002 Å
• α: 98.695 ± 0.003°
• β: 90.13 ± 0.003°
• γ: 101.33 ± 0.003°
• Cell volume: 1086.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No