Information card for entry 1548236

Structure parameters

• Formula: C39 H53 Cl3 O9
• Calculated formula: C39 H53 Cl3 O9
• SMILES: ClC(Cl)Cl.O1[C@@]23Oc4c(c(O)c(c(O)c4[C@@H]([C@H]2CC1(C)C)C(C(=O)C3(C)C)(C)C)C(C1C(=O)C(C(=O)C(C=1O)(C)C)(C)C)C(C)C)C(=O)C(C)C.ClC(Cl)Cl.O1[C@]23Oc4c(c(O)c(c(O)c4[C@H]([C@@H]2CC1(C)C)C(C(=O)C3(C)C)(C)C)C(C1C(=O)C(C(=O)C(C=1O)(C)C)(C)C)C(C)C)C(=O)C(C)C
• 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: 12.7541 ± 0.0005 Å
• b: 13.5008 ± 0.0006 Å
• c: 13.6961 ± 0.0006 Å
• α: 94.892 ± 0.004°
• β: 105.455 ± 0.004°
• γ: 113.791 ± 0.004°
• Cell volume: 2029.61 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2714
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No