Information card for entry 7153476

Structure parameters

• Formula: C25 H26 Br N O4 S
• Calculated formula: C25 H26 Br N O4 S
• SMILES: Br[C@H](c1ccc(cc1)OC)[C@H](C(=O)c1ccc(cc1)C)N(C)S(=O)(=O)c1ccc(cc1)C.Br[C@@H](c1ccc(cc1)OC)[C@@H](C(=O)c1ccc(cc1)C)N(C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Copper-catalyzed aminobromination/elimination process: an efficient access to alpha,beta-unsaturated vicinal haloamino ketones and esters.
• Authors of publication: Sun, Hao; Zhang, Guangqian; Zhi, Sanjun; Han, Jianlin; Li, Guigen; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4236 - 4239
• a: 14.2872 ± 0.0018 Å
• b: 11.9099 ± 0.0015 Å
• c: 16.8217 ± 0.0016 Å
• α: 90°
• β: 121.648 ± 0.008°
• γ: 90°
• Cell volume: 2436.7 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No