Information card for entry 1558154

Structure parameters

• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]1OCC2)c1ccc(cc1)C
• Title of publication: Pd/Xiang-Phos-catalyzed enantioselective intermolecular carboheterofunctionalization under mild conditions.
• Authors of publication: Tao, Mengna; Tu, Youshao; Liu, Yu; Wu, Haihong; Liu, Lu; Zhang, Junliang
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 6283 - 6288
• a: 8.9043 ± 0.0001 Å
• b: 10.7948 ± 0.0001 Å
• c: 31.6319 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3040.46 ± 0.05 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0306
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No