Information card for entry 4024308

Structure parameters

• Formula: C22 H19 Br N O3 S
• Calculated formula: C22 H19 Br N O3 S
• SMILES: Br[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C.Br[C@H](c1ccccc1)[C@H](C(=O)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Copper Powder-Catalyzed Regio- and Stereoselective Aminobromination of α,β-Unsaturated Ketones with TsNH2 and NBS as Nitrogen and Halogen Sources
• Authors of publication: Zhan-Guo Chen; Jun-Fa Wei; Run-Tao Li; Xian-Ying Shi; Peng-Fei Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1371 - 1373
• a: 9.6611 ± 0.0019 Å
• b: 18.333 ± 0.004 Å
• c: 12.119 ± 0.002 Å
• α: 90°
• β: 99.36 ± 0.03°
• γ: 90°
• Cell volume: 2117.8 ± 0.7 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: 0.0962
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No