Information card for entry 4033651

Structure parameters

• Formula: C27 H30 O11
• Calculated formula: C27 H30 O11
• SMILES: O([C@@]1(O[C@H]([C@@H]2Oc3ccc4c(c3[C@@H]2C1)cccc4)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)C(=O)OC)C
• Title of publication: Use of Phenols as Nucleophiles in the Zbiral Oxidative Deamination of <i>N</i>-Acetyl Neuraminic Acid: Isolation and Characterization of Tricyclic 3-Keto-2-deoxy-nonulosonic Acid (KDN) Derivatives via an Intermediate Vinyl Diazonium Ion.
• Authors of publication: Hawsawi, Mohammed; Wickramasinghe, Anura; Crich, David
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 6.7275 ± 0.0005 Å
• b: 13.0314 ± 0.0013 Å
• c: 32.146 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2818.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 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: 0.0541
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0809
• 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