Information card for entry 1548237

Structure parameters

• Formula: C39 H54 O9
• Calculated formula: C39 H54 O9
• SMILES: O=C1C(C(=O)C2=C(Oc3c([C@H]2C(C)C)c(O)c2c(O[C@]45OC(C[C@@H]4[C@H]2C(C(=O)C5(C)C)(C)C)(C)C)c3C(=O)C(C)C)C1(C)C)(C)C.OC.O=C1C(C(=O)C2=C(Oc3c([C@@H]2C(C)C)c(O)c2c(O[C@@]45OC(C[C@H]4[C@@H]2C(C(=O)C5(C)C)(C)C)(C)C)c3C(=O)C(C)C)C1(C)C)(C)C.OC
• Title of publication: Catalytic asymmetric total syntheses of myrtucommuacetalone, myrtucommuacetalone B, and callistrilones A, C, D and E.
• Authors of publication: Cheng, Min-Jing; Cao, Jia-Qing; Yang, Xin-Yi; Zhong, Li-Ping; Hu, Li-Jun; Lu, Xi; Hou, Bao-Long; Hu, Ya-Jian; Wang, Ying; You, Xue-Fu; Wang, Lei; Ye, Wen-Cai; Li, Chuang-Chuang
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1488 - 1495
• a: 10.6706 ± 0.001 Å
• b: 13.8828 ± 0.0012 Å
• c: 14.1078 ± 0.0013 Å
• α: 70.567 ± 0.003°
• β: 84.605 ± 0.003°
• γ: 69.424 ± 0.003°
• Cell volume: 1844.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No