Information card for entry 1548240

Structure parameters

• Formula: C34 H46 O7
• Calculated formula: C34 H46 O7
• SMILES: O=C1C(C(=O)C(C)(C)C(=C1C(c1c(O)c(c(O)c2c1O[C@@]1(C=C[C@H](C[C@H]21)C(C)C)C)C(=O)C(C)C)C(C)C)O)(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: 12.4836 ± 0.0002 Å
• b: 12.5791 ± 0.0002 Å
• c: 20.1204 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3159.56 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0464
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No