Information card for entry 4131741

Structure parameters

• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: O1[C@]2(O)[C@H]3[C@@](CC2)(CC[C@H]([C@]3(C1=O)C)C)C=C
• Title of publication: Development of a Modular Synthetic Route to (+)-Pleuromutilin, (+)-12-epi-Mutilins, and Related Structures.
• Authors of publication: Zeng, Mingshuo; Murphy, Stephen K.; Herzon, Seth B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 45
• Pages of publication: 16377 - 16388
• a: 8.5539 ± 0.0006 Å
• b: 7.6851 ± 0.0005 Å
• c: 10.5736 ± 0.0007 Å
• α: 90°
• β: 113.779 ± 0.004°
• γ: 90°
• Cell volume: 636.08 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0274
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No