Information card for entry 7219663

Structure parameters

• Chemical name: sinuflexolide
• Formula: C20 H32 O5
• Calculated formula: C20 H32 O5
• SMILES: O[C@]1([C@@H](O)CCC(=CCC[C@](O)([C@@H]2OC(=O)C(=C)[C@H](CC1)C2)C)C)C
• Title of publication: Structural diversity of terpenoids in the Soft Coral Sinularia flexibilis, evidence by a collection from the South China Sea
• Authors of publication: Chen, Wen-Ting; Li, J.; Wang, Jian-Rong; Li, Xu-Wen; Guo, Yue-Wei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.2341 ± 0.0015 Å
• b: 10.4857 ± 0.0016 Å
• c: 10.2341 ± 0.0015 Å
• α: 90°
• β: 116.97°
• γ: 90°
• Cell volume: 978.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No