Information card for entry 4035902

Structure parameters

• Formula: C26 H30 Cl2 O9
• Calculated formula: C25 H28 O9
• SMILES: O1[C@@H](O[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](O[C@@H]3C[C@H](O)[C@@](O)([C@H]1[C@@]23O)C)OC)c1ccccc1.O1[C@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3C[C@@H](O)[C@](O)([C@@H]1[C@]23O)C)OC)c1ccccc1
• Title of publication: A Convergent Route to Enantiomers of the Bicyclic Monosaccharide Bradyrhizose Leads to Insight into the Bioactivity of an Immunologically Silent Lipopolysaccharide.
• Authors of publication: Aboussafy, Claude Larrivée; Andersen Gersby, Lotte Bettina; Molinaro, Antonio; Newman, Mari-Anne; Lowary, Todd L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 14 - 41
• a: 5.6856 ± 0.0001 Å
• b: 15.7385 ± 0.0003 Å
• c: 29.0307 ± 0.0005 Å
• α: 90°
• β: 94.9272 ± 0.0009°
• γ: 90°
• Cell volume: 2588.15 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No