Information card for entry 7219664

Structure parameters

• Chemical name: Sinulaflexiolide L
• Formula: C40 H66 O11
• Calculated formula: C40 H64 O10.5
• SMILES: O1[C@]2([C@@H](O)CCC(C)=CCC[C@](O)([C@H](O)C[C@H]([C@](O)(C1=O)CC[C@@H]1C(=O)O[C@H]3[C@@](O)(CCC=C(C)CC[C@@H]4O[C@@]4(C)CC[C@@H]1C3)C)CC2)C)C.O
• 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: 17.9396 ± 0.0013 Å
• b: 8.5245 ± 0.0007 Å
• c: 24.5138 ± 0.0019 Å
• α: 90°
• β: 98.789 ± 0.008°
• γ: 90°
• Cell volume: 3704.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No