Information card for entry 1573759

Structure parameters

• Formula: C21 H22 N2 O3 S
• Calculated formula: C21 H22 N2 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1ccccc1)CC(=O)n1nc(cc1C)C
• Title of publication: Catalytic enantioselective synthesis of α-C chiral sulfones enabled by merging photoactive electron donor-acceptor complexes with nickel catalysis.
• Authors of publication: Lai, Ze-Min; Xie, Ying; Huang, Le-Le; Guo, Jing; Lu, Gui
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 4352 - 4359
• a: 9.0752 ± 0.0001 Å
• b: 20.3258 ± 0.0002 Å
• c: 11.2289 ± 0.0001 Å
• α: 90°
• β: 111.107 ± 0.001°
• γ: 90°
• Cell volume: 1932.33 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No