Information card for entry 4104178

Structure parameters

• Formula: C26 H26 Cl3 N3 O9 S
• Calculated formula: C26 H26 Cl3 N3 O9 S
• SMILES: S(=O)(=O)(N([C@@H]([C@@H](O)c1ccc(N(=O)=O)cc1)C=C)Cc1c(OC)cc(OC)cc1)c1ccc(N(=O)=O)cc1.ClC(Cl)Cl.S(=O)(=O)(N([C@H]([C@H](O)c1ccc(N(=O)=O)cc1)C=C)Cc1c(OC)cc(OC)cc1)c1ccc(N(=O)=O)cc1.ClC(Cl)Cl
• Title of publication: anti-Aminoallylation of Aldehydes via Ruthenium-Catalyzed Transfer Hydrogenative Coupling of Sulfonamido Allenes: 1,2-Aminoalcohols
• Authors of publication: Eduardas Skucas; Jason R. Zbieg; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5054 - 5055
• a: 18.2859 ± 0.0007 Å
• b: 11.0179 ± 0.0005 Å
• c: 14.8299 ± 0.0006 Å
• α: 90°
• β: 108.605 ± 0.002°
• γ: 90°
• Cell volume: 2831.7 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No