Information card for entry 4029981

Structure parameters

• Formula: C28 H39 N O6
• Calculated formula: C28 H39 N O6
• SMILES: O[C@H](C(=O)OC(C)(C)C)[C@@H](N(Cc1ccccc1)[C@H](c1ccccc1)C)[C@@H]1OC(O[C@H]1CO)(C)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: 8.0958 ± 0.0001 Å
• b: 15.5197 ± 0.0003 Å
• c: 21.6546 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2720.78 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0374
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No