Information card for entry 1504309

Structure parameters

• Formula: C27 H27 Br3 N2 O6 S2
• Calculated formula: C27 H27 Br3 N2 O6 S2
• SMILES: BrC(Br)([C@@H](NS(=O)(=O)c1ccc(cc1)C)[C@H](Br)/C(=N\S(=O)(=O)c1ccc(cc1)C)OCC)C(=O)c1ccccc1.BrC(Br)([C@H](NS(=O)(=O)c1ccc(cc1)C)[C@@H](Br)/C(=N\S(=O)(=O)c1ccc(cc1)C)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: 7.7972 ± 0.0017 Å
• b: 17.906 ± 0.004 Å
• c: 22.658 ± 0.005 Å
• α: 90°
• β: 94.622 ± 0.004°
• γ: 90°
• Cell volume: 3153.1 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No