Information card for entry 7054843

Structure parameters

• Formula: C18 H17 Br O2 S
• Calculated formula: C18 H17 Br O2 S
• SMILES: S(C(=O)C[C@@H](CC(=O)C)c1ccc(Br)cc1)c1ccccc1
• Title of publication: A highly enantioselective Michael reaction between α,β-unsaturated ketones and malonic acid half-thioesters
• Authors of publication: Ren, Qiao; Gao, Tao; Li, Wenjun; Wan, Li; Hu, Yimin; Peng, Yanhong; Sun, Shaofa; Hu, Liqiang; Wu, Minghu; Guo, Haibing; Wang, Jian
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5100
• a: 5.6074 ± 0.0006 Å
• b: 14.7841 ± 0.0016 Å
• c: 20.027 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No