Information card for entry 1511957

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: O([C@H]1[C@@H](O)[C@@H](O)CN([C@@H]1CO)Cc1ccccc1)Cc1ccccc1
• Title of publication: Asymmetric Syntheses of (-)-1-Deoxymannojirimycin and (+)-1-Deoxyallonojirimycin via a Ring-Expansion Approach.
• Authors of publication: Davies, Stephen G.; Figuccia, Aude L. A.; Fletcher, Ai M.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 2042 - 2045
• a: 10.3223 ± 0.0003 Å
• b: 6.9861 ± 0.0002 Å
• c: 12.9927 ± 0.0003 Å
• α: 90°
• β: 101.708 ± 0.003°
• γ: 90°
• Cell volume: 917.44 ± 0.04 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: 0.0326
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No