Information card for entry 7108821

Structure parameters

• Formula: C29 H44 O6
• Calculated formula: C29 H44 O6
• SMILES: O=C1C[C@@]2(O)C=C1[C@H](C(O)(C)C)CCC[C@]1([C@](CC2)([C@@H]2[C@H](O[C@]3(OC(=O)[C@@H](C3)C)C[C@H]2C)C1)C)C
• Title of publication: Pseudolarenone, an unusual nortriterpenoid lactone with a fused 5/11/5/6/5 ring system featuring an unprecedented bicyclo[8.2.1]tridecane core from Pseudolarix amabilis
• Authors of publication: Bo Li; De-Yun Kong; Yun-Heng Shen; Ka-Li Fu; Rong-Cai Yue; Zhu-Zhen Han; Hu Yuan; Qing-Xin Liu; Lei Shan; Hui-Liang Li; Xian-Wen Yang; Wei-Dong Zhang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 1187 - 1189
• a: 9.1158 ± 0.0001 Å
• b: 12.797 ± 0.0002 Å
• c: 23.0938 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2694 ± 0.06 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No