Information card for entry 1512243

Structure parameters

• Formula: C9 H14 N2 O5
• Calculated formula: C9 H14 N2 O5
• SMILES: N12C(=O)OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)C)C2
• Title of publication: Stereoselective Synthesis of 2-Acetamido-1,2-dideoxyallonojirimycin (DAJNAc), a New Potent Hexosaminidase Inhibitor
• Authors of publication: de la Fuente, Alex; Martin, Ruben; Mena-Barragán, Teresa; Verdaguer, Xavier; García Fernández, José M.; Ortiz Mellet, Carmen; Riera, Antoni
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3638
• a: 8.1709 ± 0.0005 Å
• b: 8.5167 ± 0.0005 Å
• c: 14.6277 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1017.93 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No