Information card for entry 4035903

Structure parameters

• Formula: C22 H24 O7
• Calculated formula: C22 H24 O7
• SMILES: O1[C@@H]2[C@@](O)([C@@H]3O[C@]1(O[C@@H]([C@@H]3OCc1ccc(OC)cc1)[C@H]2O)c1ccccc1)C.O1[C@H]2[C@](O)([C@H]3O[C@@]1(O[C@H]([C@H]3OCc1ccc(OC)cc1)[C@@H]2O)c1ccccc1)C
• 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: 6.0738 ± 0.0005 Å
• b: 31.982 ± 0.002 Å
• c: 10.2483 ± 0.0008 Å
• α: 90°
• β: 102.879 ± 0.005°
• γ: 90°
• Cell volume: 1940.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No