Information card for entry 4035431

Structure parameters

• Formula: C22 H36.67 O5.33
• Calculated formula: C22 H36.6666 O5.33333
• SMILES: O([C@@H]1C[C@]([C@@H](O)[C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)(CC)C)C(=O)CO.O
• 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: 15.0636 ± 0.0003 Å
• b: 15.0636 ± 0.0003 Å
• c: 15.9737 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3139.02 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No