Information card for entry 4027479

Structure parameters

• Formula: C18 H22 O9
• Calculated formula: C18 H22 O9
• SMILES: O1[C@H]([C@@H](O)[C@H](OCc2ccccc2)[C@@H](OC(=O)C)[C@H]1OC(=O)C)C(=O)OC
• Title of publication: Synthesis and Scalable Conversion of l-Iduronamides to Heparin-Related Di- and Tetrasaccharides
• Authors of publication: Steen U. Hansen; Gavin J. Miller; Marek Baráth; Karl R. Broberg; Egle Avizienyte; Madeleine Helliwell; James Raftery; Gordon C. Jayson; John M. Gardiner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7823 - 7843
• a: 12.405 ± 0.003 Å
• b: 5.4897 ± 0.0014 Å
• c: 27.102 ± 0.005 Å
• α: 90°
• β: 97.034 ± 0.016°
• γ: 90°
• Cell volume: 1831.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1858
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No