Information card for entry 4107940

Structure parameters

• Common name: 2-Acetamido-2-deoxyglucosylchloroacetamide monohydrate
• Chemical name: N-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)chloroacetamide monohydrate
• Formula: C10 H19 Cl N2 O7
• Calculated formula: C10 H19 Cl N2 O7
• SMILES: C(=O)(C)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)NC(=O)CCl.O
• Title of publication: Conformational Preferences of the Aglycon Moiety in Models and Analogs of GlcNAc-Asn Linkage: Crystal Structures and ab Initio Quantum Chemical Calculations of N-(β-d-Glycopyranosyl)haloacetamides
• Authors of publication: Mohamed Mohamed Naseer Ali; Udayanath Aich; Babu Varghese; Anne Imberty
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8317 - 8325
• a: 4.919 ± 0.003 Å
• b: 7.856 ± 0.008 Å
• c: 18.784 ± 0.007 Å
• α: 90°
• β: 91.27 ± 0.04°
• γ: 90°
• Cell volume: 725.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No