Information card for entry 4034399

Structure parameters

• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: [C@H]1(CC[C@@H]2[C@@H]3[C@@H](C(=CC[C@H]13)C=O)[C@H]([C@H]2C)O)C
• Title of publication: Biomimetic Synthesis of Mitchellenes B-H from the Abundant Biological Precursor 14-Hydroxy-6,12-muuroloadien-15-oic Acid.
• Authors of publication: Klepp, Julian; Sadgrove, Nicholas J.; Legendre, Sarah V. A.-M.; Sumby, Christopher J.; Greatrex, Ben W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9637 - 9647
• a: 10.4256 ± 0.0008 Å
• b: 5.0334 ± 0.0003 Å
• c: 12.3473 ± 0.0008 Å
• α: 90°
• β: 100.178 ± 0.007°
• γ: 90°
• Cell volume: 637.74 ± 0.08 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 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: 0.0537
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No