Information card for entry 4131743

Structure parameters

• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: O=C1[C@]2([C@H]3[C@@]([C@H](C(=O)[C@@](C1)(C)C=C)C)(CC[C@H]2C)CCC13OCCO1)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: 7.557 ± 0.0005 Å
• b: 11.6693 ± 0.0008 Å
• c: 21.4501 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.6 ± 0.2 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: 0.0245
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No