Information card for entry 4123208

Structure parameters

• Formula: C38 H42 O9
• Calculated formula: C38 H42 O9
• SMILES: O[C@@H]1[C@H]2[C@@]3(C(=CC[C@@]2([C@@H]2[C@@](C1=O)([C@@]14[C@@](C=C2)([C@@H](CC1)[C@H]1C(=O)O[C@]2(OC[C@](O)([C@H]2O)C)C1)C4)C)C)[C@]1(Oc2c(C1=O)cccc2)C3)C
• Title of publication: Phainanoids A-F, A New Class of Potent Immunosuppressive Triterpenoids with an Unprecedented Carbon Skeleton from Phyllanthus hainanensis.
• Authors of publication: Fan, Yao-Yue; Zhang, Hua; Zhou, Yu; Liu, Hong-Bing; Tang, Wei; Zhou, Bin; Zuo, Jian-Ping; Yue, Jian-Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 138 - 141
• a: 12.8123 ± 0.0004 Å
• b: 6.8936 ± 0.0002 Å
• c: 19.3696 ± 0.0006 Å
• α: 90°
• β: 104.829 ± 0.002°
• γ: 90°
• Cell volume: 1653.8 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No