Information card for entry 1512567

Structure parameters

• Formula: C10.5 H10.5 Br0.5 N10.5 O10.5 S0.5
• Calculated formula: C21 H20 Br N O4 S2
• SMILES: Br[C@@H]([C@H](c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C.Br[C@H]([C@@H](c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C
• Title of publication: N-Bromoimide/DBU Combination as a New Strategy for Intermolecular Allylic Amination
• Authors of publication: Wei, Ying; Liang, Fushun; Zhang, Xintong
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5186
• a: 12.429 Å
• b: 7.804 Å
• c: 21.708 Å
• α: 90°
• β: 94.39°
• γ: 90°
• Cell volume: 2099.41 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: 0.0859
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No