Information card for entry 4134513

Structure parameters

• Common name: CR-172
• Formula: C12 H20 N2 O2 S2
• Calculated formula: C12 H20 N2 O2 S2
• SMILES: s1c(nc(c1S(=O)(=O)N1CCC[C@@H]1C(C)C)C)C
• Title of publication: Enantioselective Hydroamination of Alkenes with Sulfonamides Enabled by Proton-Coupled Electron Transfer.
• Authors of publication: Roos, Casey B.; Demaerel, Joachim; Graff, David E.; Knowles, Robert R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 5974 - 5979
• a: 7.4499 ± 0.0002 Å
• b: 10.1587 ± 0.0003 Å
• c: 19.0266 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.96 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0243
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No