Information card for entry 4035430

Structure parameters

• Formula: C20 H34 O4
• Calculated formula: C20 H34 O4
• SMILES: O[C@H]1[C@@H]([C@]23CCC(=O)[C@H]2[C@](C)([C@H](O)C[C@]1(CC)C)[C@@H](CC3)CO)C
• Title of publication: Directed C-H Bond Oxidation of (+)-Pleuromutilin.
• Authors of publication: Ma, Xiaoshen; Kucera, Roman; Goethe, Olivia F.; Murphy, Stephen K.; Herzon, Seth B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 6843 - 6892
• a: 7.0525 ± 0.0003 Å
• b: 12.6404 ± 0.0006 Å
• c: 21.5366 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919.91 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0415
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No