Information card for entry 4038174

Structure parameters

• Formula: C25 H40 O4
• Calculated formula: C25 H40 O4
• SMILES: O=C1[C@H]([C@H](C)CC1)CC[C@H]([C@@H]1C[C@]2([C@@H]([C@H](C(C)C)C(=O)C2)C[C@@]1(O)C(=O)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: 6.1564 ± 0.0014 Å
• b: 11.762 ± 0.003 Å
• c: 16.182 ± 0.004 Å
• α: 90°
• β: 91.513 ± 0.008°
• γ: 90°
• Cell volume: 1171.4 ± 0.5 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: 0.1088
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2668
• Weighted residual factors for all reflections included in the refinement: 0.2909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No