Information card for entry 4104947

Structure parameters

• Chemical name: Methyl 4-O-acetyl-2-azido-3-O-benzyl-2-deoxy-1-lactone‒ D-mannopyranosyluronate
• Formula: C16 H17 N3 O7
• Calculated formula: C16 H17 N3 O7
• SMILES: O=C1[C@@H](N=N#N)[C@@H](OCc2ccccc2)[C@H](OC(=O)C)[C@@H](C(=O)OC)O1
• Title of publication: Equatorial Anomeric Triflates from Mannuronic Acid Esters
• Authors of publication: Marthe T. C. Walvoort; Gerrit Lodder; Jaroslaw Mazurek; Herman S. Overkleeft; Jeroen D. C. Codée; Gijsbert A. van der Marel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12080 - 12081
• a: 10.914 ± 0.002 Å
• b: 7.502 ± 0.002 Å
• c: 11.151 ± 0.003 Å
• α: 90°
• β: 112.923 ± 0.007°
• γ: 90°
• Cell volume: 840.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No