Information card for entry 4126719

Structure parameters

• Formula: C21 H19 N O5 S
• Calculated formula: C21 H19 N O5 S
• SMILES: S(=O)(=O)(OC[C@H](c1ccc(c2ccccc2)cc1)C)c1ccc(N(=O)=O)cc1
• Title of publication: Highly Regio- and Enantioselective Copper-Catalyzed Reductive Hydroxymethylation of Styrenes and 1,3-Dienes with CO2
• Authors of publication: Gui, Yong-Yuan; Hu, Naifu; Chen, Xiao-Wang; Liao, Li−Li; Ju, Tao; Ye, Jian-Heng; Zhang, Zhen; Li, Jing; Yu, Da-Gang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.1689 ± 0.0004 Å
• b: 8.7421 ± 0.0004 Å
• c: 13.5756 ± 0.0008 Å
• α: 90°
• β: 99.355 ± 0.005°
• γ: 90°
• Cell volume: 956.59 ± 0.09 ų
• Cell temperature: 298 ± 0.3 K
• Ambient diffraction temperature: 298 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No