Information card for entry 1505801

Structure parameters

• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O=C1O[C@@H]2[C@H](CC=C(CCC=C(CC[C@H]3O[C@@]3(C2)C)C)C)C1=C
• Title of publication: Crassolides A-F, cembranoids with a trans-fused lactone from the soft coral Sarcophyton crassocaule.
• Authors of publication: Huang, Ho-Cheng; Ahmed, Atallah F.; Su, Jui-Hsin; Chao, Chih-Hua; Wu, Yang-Chang; Chiang, Michael Y.; Sheu, Jyh-Horng
• Journal of publication: Journal of natural products
• Year of publication: 2006
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1554 - 1559
• a: 6.2085 ± 0.0012 Å
• b: 9.7196 ± 0.0019 Å
• c: 15.606 ± 0.003 Å
• α: 90°
• β: 95.4 ± 0.03°
• γ: 90°
• Cell volume: 937.6 ± 0.3 ų
• Cell temperature: 293 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No