Information card for entry 4038175

Structure parameters

• Formula: C25 H40 O4
• Calculated formula: C25 H40 O4
• SMILES: O=C1[C@H]([C@@H]2[C@](C[C@@H]([C@@H](CC[C@@H]3[C@@H](CCC3=O)C)C)[C@@](O)(C2)C(=O)C)(C1)C)C(C)C
• Title of publication: Gentianelloids A and B: Immunosuppressive 10,11-<i>seco</i>-Gentianellane Sesterterpenoids from the Traditional Uighur Medicine <i>Gentianella turkestanorum</i>.
• Authors of publication: Guo, Kai; Liu, Xin; Zhou, Ting-Ting; Liu, Yan-Chun; Liu, Yan; Shi, Qiu-Mei; Li, Xiao-Nian; Li, Sheng-Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.3727 ± 0.0004 Å
• b: 11.1509 ± 0.0007 Å
• c: 16.5132 ± 0.0011 Å
• α: 90°
• β: 92.463 ± 0.003°
• γ: 90°
• Cell volume: 1172.37 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No