Information card for entry 4033012

Structure parameters

• Formula: C17 H18 O9
• Calculated formula: C17 H18 O9
• SMILES: O1C2O[C@H]3C(OC(=O)[C@@H](OC(=O)C)c4ccccc4)[C@@H](O2)[C@@H](O)C1[C@@H]3O
• Title of publication: Yb(OTf)3-Catalyzed Desymmetrization of myo-Inositol 1,3,5-Orthoformate and Its Application in the Synthesis of Chiral Inositol Phosphates.
• Authors of publication: Padiyar, Laxmansingh T.; Zulueta, Medel Manuel L.; Sabbavarapu, Narayana Murthy; Hung, Shang-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11418 - 11430
• a: 7.341 Å
• b: 10.055 Å
• c: 21.981 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1622.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No