Information card for entry 1512244

Structure parameters

• Formula: C9 H14 N2 O5
• Calculated formula: C9 H14 N2 O5
• SMILES: C1[C@@H]2[C@@H]([C@@H]([C@H](CN2C(=O)O1)NC(=O)C)O)O
• 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: 9.0351 ± 0.0005 Å
• b: 9.8044 ± 0.0005 Å
• c: 11.3371 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.28 ± 0.09 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: 0.0262
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No