Information card for entry 4108978

Structure parameters

• Formula: C10 H11 N O5
• Calculated formula: C10 H11 N O5
• SMILES: O=C(C)[C@@H](O)[C@H](O)c1ccc(N(=O)=O)cc1
• Title of publication: Direct Catalytic Asymmetric Synthesis of anti-1,2-Amino Alcohols and syn-1,2-Diols through Organocatalytic anti-Mannich and syn-Aldol Reactions
• Authors of publication: S. S. V. Ramasastry; Haile Zhang; Fujie Tanaka; Carlos F. Barbas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 288 - 289
• a: 4.7314 ± 0.0009 Å
• b: 9.4083 ± 0.0019 Å
• c: 23.648 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1052.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No