Information card for entry 4123415

Structure parameters

• Formula: C22 H22 Br N O3 S
• Calculated formula: C22 H22 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)CCc2ccncc2)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: 7.4326 ± 0.0013 Å
• b: 8.4705 ± 0.0015 Å
• c: 8.8458 ± 0.0015 Å
• α: 74.143 ± 0.003°
• β: 74.315 ± 0.003°
• γ: 83.209 ± 0.003°
• Cell volume: 515.18 ± 0.16 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No