Information card for entry 1501833

Structure parameters

• Formula: C24 H38 O5
• Calculated formula: C24 H38 O5
• SMILES: O1[C@@H]2[C@H]3[C@@H]([C@H]1CC(=CCC[C@]2(OC(=O)CCC)C)C)[C@@](O)([C@@H]1OC[C@@H]([C@H]3C1)C)C
• Title of publication: Tritoniopsins A-D, cladiellane-based diterpenes from the South China Sea nudibranch Tritoniopsis elegans and its prey Cladiella krempfi.
• Authors of publication: Ciavatta, Maria Letizia; Manzo, Emiliano; Mollo, Ernesto; Mattia, Carlo Andrea; Tedesco, Consiglia; Irace, Carlo; Guo, Yue-Wei; Li, Xiu-Bao; Cimino, Guido; Gavagnin, Margherita
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1902 - 1907
• a: 9.873 ± 0.002 Å
• b: 14.759 ± 0.004 Å
• c: 15.008 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No