Information card for entry 4029980

Structure parameters

• Formula: C17 H25 N O4
• Calculated formula: C17 H25 N O4
• SMILES: O1[C@@H]2[C@H](OC1(C)C)[C@H](N(C2)[C@H](c1ccccc1)C)[C@H](O)CO
• 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: 8.3116 ± 0.0002 Å
• b: 7.9434 ± 0.0002 Å
• c: 12.1109 ± 0.0003 Å
• α: 90°
• β: 91.6599 ± 0.0013°
• γ: 90°
• Cell volume: 799.25 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No