Information card for entry 4102631

Structure parameters

• Formula: C34 H48 N2 O7 S
• Calculated formula: C34 H48 N2 O7 S
• SMILES: O(C(=O)c1c(C(=O)[O-])cccc1)[C@H]1[C@H](OC)N([C@@H]1CCC)S(=O)(=O)c1ccc(C)cc1.[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Asymmetric Formal trans-Dihydroxylation and trans-Aminohydroxylation of α,β-Unsaturated Aldehydes via an Organocatalytic Reaction Cascade
• Authors of publication: Łukasz Albrecht; Hao Jiang; Gustav Dickmeiss; Björn Gschwend; Signe Grann Hansen; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9188 - 9196
• a: 10.1494 ± 0.0002 Å
• b: 14.1915 ± 0.0003 Å
• c: 24.3721 ± 0.0006 Å
• α: 90°
• β: 98.372 ± 0.001°
• γ: 90°
• Cell volume: 3473.03 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No