Information card for entry 4025849

Structure parameters

• Formula: C25 H26.5 Cl N O2
• Calculated formula: C25 H26.5 Cl N O2
• SMILES: ClC[C@H]1N([C@H](C)c2c3ccccc3ccc2)C[C@@H]2O[C@@H]2[C@@H]1OCc1ccccc1
• Title of publication: Syntheses of the Enantiomers of 1-Deoxynojirimycin and 1-Deoxyaltronojirimycin via Chemo- and Diastereoselective Olefinic Oxidation of Unsaturated Amines
• Authors of publication: Sharan K. Bagal; Stephen G. Davies; James A. Lee; Paul M. Roberts; Philip M. Scott; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8133 - 8146
• a: 9.7315 ± 0.0003 Å
• b: 10.5112 ± 0.0003 Å
• c: 11.3814 ± 0.0004 Å
• α: 64.3905 ± 0.0014°
• β: 87.8962 ± 0.0014°
• γ: 85.514 ± 0.0015°
• Cell volume: 1046.61 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No