Information card for entry 4036974

Structure parameters

• Formula: C20 H22 N2 O4 S
• Calculated formula: C20 H22 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3ccccc3)CC[C@H]2OC1=O)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2CN(Cc3ccccc3)CC[C@@H]2OC1=O)c1ccc(cc1)C
• Title of publication: Asymmetric Syntheses of (-)-ADMJ and (+)-ADANJ: 2-Deoxy-2-amino Analogues of (-)-1-Deoxymannojirimycin and (+)-1-Deoxyallonojirimycin.
• Authors of publication: Davies, Stephen G.; Figuccia, Aude L. A.; Fletcher Paul, Ai M.; Roberts, M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6481 - 6495
• a: 20.4099 ± 0.0004 Å
• b: 5.74096 ± 0.00012 Å
• c: 16.7887 ± 0.0004 Å
• α: 90°
• β: 106.159 ± 0.002°
• γ: 90°
• Cell volume: 1889.46 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9959
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No