Information card for entry 2023200

Structure parameters

• Chemical name: 12-α-Fluoro-3β-hydroxyolean-28,13β-olide methanol hemisolvate
• Formula: C61 H98 F2 O7
• Calculated formula: C61 H98 F2 O7
• Title of publication: Structural determination of oleanane-28,13β-olide and taraxerane-28,14β-olide fluorolactonization products from the reaction of oleanolic acid with SelectfluorTM
• Authors of publication: Eadsforth, Megan A.; Kong, Linghan; Whitehead, George; Vitórica-Yrezábal, Iñigo J.; O'Keefe, Raymond T.; Bryce, Richard A.; Whitehead, Roger C.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 12.4983 ± 0.0002 Å
• b: 7.17223 ± 0.00012 Å
• c: 60.3774 ± 0.0012 Å
• α: 90°
• β: 94.1762 ± 0.0017°
• γ: 90°
• Cell volume: 5397.9 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2713
• Weighted residual factors for all reflections included in the refinement: 0.2766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No