Information card for entry 4034821

Structure parameters

• Formula: C21 H26 O5
• Calculated formula: C21 H26 O5
• SMILES: O1C(=O)[C@@]2(C[C@@]31CCCC([C@@H]3CC2)(C)C)CC(=O)c1c(O)ccc(O)c1
• Title of publication: Structural Elucidation and Biomimetic Synthesis of (±)-Cochlactone A with Anti-Inflammatory Activity.
• Authors of publication: Peng, Xing-Rong; Lu, Shuang-Yang; Shao, Li-Dong; Zhou, Lin; Qiu, Ming-Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5516 - 5522
• a: 6.5047 ± 0.0003 Å
• b: 17.1549 ± 0.0007 Å
• c: 16.2889 ± 0.0007 Å
• α: 90°
• β: 91.085 ± 0.004°
• γ: 90°
• Cell volume: 1817.31 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0995
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2703
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No