Information card for entry 4027241

Structure parameters

• Formula: C6 H11 N O6 S
• Calculated formula: C6 H11 N O6 S
• SMILES: S(=O)(=O)(O[C@@H]1C[C@H]([NH2+]C1)C(=O)OC)[O-]
• Title of publication: Asymmetric Aldol Reaction Catalyzed by the Anion of an Ionic Liquid
• Authors of publication: Vincent Gauchot; Andreea R. Schmitzer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4917 - 4923
• a: 8.66143 ± 0.00018 Å
• b: 8.7821 ± 0.00017 Å
• c: 11.5908 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 881.66 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0229
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No