Information card for entry 4108562

Structure parameters

• Formula: C40 H48 N2 O10 S
• Calculated formula: C40 H48 N2 O10 S
• SMILES: c1ccccc1CC[C@H]([C@](C(=O)O)(Cc1ccccc1)NC(=O)c1cc(c(c(c1)OC)OC)OC)NS(=O)(=O)c1c(ccc(c1)C)C.CC(=O)OCC
• Title of publication: Chiral Tetraaminophosphonium Carboxylate-Catalyzed Direct Mannich-Type Reaction
• Authors of publication: Daisuke Uraguchi; Yusuke Ueki; Takashi Ooi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14088 - 14089
• a: 11.36 ± 0.003 Å
• b: 50.827 ± 0.012 Å
• c: 13.745 ± 0.003 Å
• α: 90°
• β: 90.208 ± 0.005°
• γ: 90°
• Cell volume: 7936 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0884
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No