Information card for entry 7153477

Structure parameters

• Formula: C24 H22 Br N O4 S
• Calculated formula: C24 H22 Br N O4 S
• SMILES: BrC(=C(N(S(=O)(=O)c1ccc(C)cc1)C)\C(=O)c1ccccc1)\c1ccc(OC)cc1
• 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: 10.5553 ± 0.0014 Å
• b: 8.6908 ± 0.0012 Å
• c: 26.008 ± 0.003 Å
• α: 90°
• β: 109.346 ± 0.004°
• γ: 90°
• Cell volume: 2251.1 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No