Information card for entry 4123414

Structure parameters

• Formula: C23 H20 Br Cl N2 O7 S
• Calculated formula: C23 H20 Br Cl N2 O7 S
• SMILES: S(=O)(=O)(OC[C@@H](CCc1c(N(=O)=O)cc(N(=O)=O)cc1)Cc1ccc(Cl)cc1)c1ccc(Br)cc1
• Title of publication: Organocatalytic enantioselective direct additions of aldehydes to 4-vinylpyridines and electron-deficient vinylarenes and their synthetic applications.
• Authors of publication: Wang, Sinan; Li, Xiangmin; Liu, Hongwei; Xu, Li; Zhuang, Jinchen; Li, Jian; Li, Hao; Wang, Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 6
• Pages of publication: 2303 - 2310
• a: 8.2161 ± 0.0016 Å
• b: 8.7777 ± 0.0018 Å
• c: 17.239 ± 0.003 Å
• α: 90°
• β: 92.12 ± 0.03°
• γ: 90°
• Cell volume: 1242.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No