Information card for entry 4123209

Structure parameters

• Formula: C39 H47 O9
• Calculated formula: C39 H47 O9
• SMILES: O=C1C[C@H]2[C@@]3(C(=CC[C@@]2([C@@H]2[C@@]1([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.CO
• 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: 7.1422 ± 0.0001 Å
• b: 10.1714 ± 0.0002 Å
• c: 23.7772 ± 0.0004 Å
• α: 90°
• β: 94.603 ± 0.001°
• γ: 90°
• Cell volume: 1721.75 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No