Information card for entry 4107941

Structure parameters

• Common name: Mannosylchloroacetamide
• Chemical name: N-(Beta-D-mannopyranosyl)chloroacetamide
• Formula: C8 H14 Cl N O6
• Calculated formula: C8 H14 Cl N O6
• SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)NC(=O)CCl
• 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: 6.3408 ± 0.0019 Å
• b: 8.5671 ± 0.0008 Å
• c: 19.352 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1051.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No