Information card for entry 1504307

Structure parameters

• Formula: C27 H26 Br2 N2 O6 S2
• Calculated formula: C27 H26 Br2 N2 O6 S2
• SMILES: Br[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1[C@@H](Br)/C(=N\S(=O)(=O)c1ccc(cc1)C)OCC)C(=O)c1ccccc1.Br[C@]1(N(S(=O)(=O)c2ccc(cc2)C)[C@H]1[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: 11.298 ± 0.002 Å
• b: 11.271 ± 0.002 Å
• c: 12.235 ± 0.002 Å
• α: 74.563 ± 0.003°
• β: 72.728 ± 0.003°
• γ: 72.866 ± 0.003°
• Cell volume: 1394.2 ± 0.4 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: 0.0824
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No