Information card for entry 4030928

Structure parameters

• Formula: C15 H20 O7
• Calculated formula: C15 H20 O7
• SMILES: [C@H]1([C@@H]([C@H]([C@H](O1)OC)O)OCc1ccccc1)[C@H](C(=O)OC)O
• Title of publication: Synthesis of l-Iduronic Acid Derivatives via [3.2.1] and [2.2.2] l-Iduronic Lactones from Bulk Glucose-Derived Cyanohydrin Hydrolysis: A Reversible Conformationally Switched Superdisarmed/Rearmed Lactone Route to Heparin Disaccharides.
• Authors of publication: Hansen, Steen U.; Dalton, Charlotte E.; Baráth, Marek; Kwan, Glenn; Raftery, James; Jayson, Gordon C.; Miller, Gavin J.; Gardiner, John M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3777 - 3789
• a: 10.5288 ± 0.0003 Å
• b: 11.2256 ± 0.0003 Å
• c: 14.5218 ± 0.0003 Å
• α: 87.88 ± 0.002°
• β: 68.77 ± 0.002°
• γ: 76.367 ± 0.002°
• Cell volume: 1552.59 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No