Information card for entry 1504121

Structure parameters

• Formula: C23 H23 Br N O4 S
• Calculated formula: C23 H23 Br N O4 S
• SMILES: Br[C@H]([C@H](NS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1)C(=O)c1ccccc1.Br[C@@H]([C@@H](NS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1)C(=O)c1ccccc1
• Title of publication: Silicon powder: the first nonmetal elemental catalyst for aminobromination of olefins with TsNH(2) and NBS.
• Authors of publication: Wei, Jun-Fa; Chen, Zhan-Guo; Lei, Wei; Zhang, Li-Hui; Wang, Ming-Zheng; Shi, Xian-Ying; Li, Run-Tao
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4216 - 4219
• a: 10.96 ± 0.002 Å
• b: 16.77 ± 0.003 Å
• c: 12.38 ± 0.003 Å
• α: 90°
• β: 100.46 ± 0.03°
• γ: 90°
• Cell volume: 2237.6 ± 0.8 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: 0.083
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No