Information card for entry 4024070

Structure parameters

• Formula: C18 H20 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: S(=O)(=O)(N[C@@H]([C@H](C)C(=O)C)c1ccc(cc1)N(=O)=O)c1ccc(cc1)C
• Title of publication: Rhodium-Catalyzed Reductive Mannich Coupling of Vinyl Ketones to N-Sulfonylimines Mediated by Hydrogen
• Authors of publication: Susan A. Garner; Michael J. Krische
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5843 - 5846
• a: 7.4451 ± 0.0001 Å
• b: 14.8116 ± 0.0003 Å
• c: 16.3139 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No