Information card for entry 1504466

Structure parameters

• Formula: C22 H34 O7
• Calculated formula: C22 H34 O7
• SMILES: O[C@H]1C[C@H]2CC[C@@](OC(=O)C2=C)([C@H](OC(=O)C)CC[C@@](O)([C@H]2O[C@@]1(CC2)C)C)C
• Title of publication: Anti-inflammatory cembranoids from the soft corals Sinularia querciformis and Sinularia granosa.
• Authors of publication: Lu, Yi; Huang, Chiung-Yao; Lin, Yu-Fang; Wen, Zhi-Hong; Su, Jui-Hsin; Kuo, Yao-Haur; Chiang, Michael Y.; Sheu, Jyh-Horng
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1754 - 1759
• a: 9.2866 ± 0.0014 Å
• b: 12.216 ± 0.002 Å
• c: 9.8166 ± 0.0012 Å
• α: 90°
• β: 105.172 ± 0.011°
• γ: 90°
• Cell volume: 1074.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No