Information card for entry 1511955

Structure parameters

• Formula: C28 H33 N O3
• Calculated formula: C28 H33 N O3
• SMILES: O[C@H](C=C)[C@H](OCc1ccccc1)[C@H](N(Cc1ccccc1)[C@@H](c1ccccc1)C)CO
• 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: 12.8417 ± 0.0004 Å
• b: 6.6522 ± 0.0001 Å
• c: 14.8628 ± 0.0005 Å
• α: 90°
• β: 109.357 ± 0.004°
• γ: 90°
• Cell volume: 1197.89 ± 0.06 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: 0.0469
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No