Information card for entry 7154425

Structure parameters

• Formula: C14 H16 N4 O4
• Calculated formula: C14 H16 N4 O4
• SMILES: C1(=O)N2[C@H](CO1)[C@H]([C@@H]([C@H](C2)N=N#N)O)OCc1ccccc1
• Title of publication: Stereoselective synthesis of 2-acetamido-1,2-dideoxynojirimycin (DNJNAc) and ureido-DNJNAc derivatives as new hexosaminidase inhibitors.
• Authors of publication: de la Fuente, Alex; Mena-Barragán, Teresa; Farrar-Tobar, Ronald A; Verdaguer, Xavier; García Fernández, José M; Ortiz Mellet, Carmen; Riera, Antoni
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6500 - 6510
• a: 8.1008 ± 0.0019 Å
• b: 9.745 ± 0.002 Å
• c: 18.18 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1435.2 ± 0.5 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: 0.0555
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No