Information card for entry 1542306

Structure parameters

• Formula: C31 H30 O9 Se
• Calculated formula: C31 H30 O9 Se
• SMILES: [Se]([C@H]1O[C@@H]([C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(=O)OC)CCC
• Title of publication: Lewis Acid Induced Anomerization of Se-Glycosides. Application to Synthesis of α-Se-GalCer.
• Authors of publication: McDonagh, Anthony W.; Mahon, Mary F.; Murphy, Paul V.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 552 - 555
• a: 6.22509 ± 0.00005 Å
• b: 17.41592 ± 0.00017 Å
• c: 26.9154 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2918.05 ± 0.04 ų
• Cell temperature: 277.74 ± 0.1 K
• Ambient diffraction temperature: 277.74 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0284
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No