Information card for entry 4029983

Structure parameters

• Formula: C14 H21 N O8
• Calculated formula: C14 H21 N O8
• SMILES: O1C[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]([C@H]1COC(=O)C)NC(=O)C
• Title of publication: Stereospecific Cyclization Strategies for α,ε-Dihydroxy-β-amino Esters: Asymmetric Syntheses of Imino and Amino Sugars.
• Authors of publication: Davies, Stephen G.; Foster, Emma M.; Lee, James A.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9686 - 9698
• a: 5.09924 ± 0.00011 Å
• b: 8.14026 ± 0.00019 Å
• c: 20.2137 ± 0.0004 Å
• α: 90°
• β: 91.852 ± 0.002°
• γ: 90°
• Cell volume: 838.62 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No