Information card for entry 1511956

Structure parameters

• Formula: C21 H26 Cl3 N O4
• Calculated formula: C21 H26 Cl3 N O4
• SMILES: ClC(Cl)Cl.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: 11.1676 ± 0.0004 Å
• b: 8.2551 ± 0.0003 Å
• c: 12.4524 ± 0.0005 Å
• α: 90°
• β: 90.8174 ± 0.0016°
• γ: 90°
• Cell volume: 1147.87 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No