Information card for entry 7159938

Structure parameters

• Formula: C17 H20 O6
• Calculated formula: C17 H20 O6
• SMILES: O1[C@@H](OC[C@H]2O[C@@H](OC)[C@@](O)([C@@H](OC)[C@H]12)C#C)c1ccccc1
• Title of publication: Stereocontrolled synthesis of the aconitine D ring from D-glucose.
• Authors of publication: Pocock, Ian A.; Doulcet, Julien; Rice, Craig R.; Sweeney, Joseph B.; Gill, Duncan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 4347 - 4352
• a: 8.3489 ± 0.0004 Å
• b: 5.0069 ± 0.0002 Å
• c: 18.757 ± 0.0007 Å
• α: 90°
• β: 91.038 ± 0.002°
• γ: 90°
• Cell volume: 783.95 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0507
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No