Information card for entry 4035447

Structure parameters

• Formula: C22 H30 O6
• Calculated formula: C22 H30 O6
• SMILES: O1[C@@]23O[C@]4(OC(=O)CC4)[C@@H]4[C@H]2[C@](CC[C@]21CCCCC[C@H]2[C@@H]3O)(C(=O)[C@H]4C)C.O1[C@]23O[C@@]4(OC(=O)CC4)[C@H]4[C@@H]2[C@@](CC[C@@]21CCCCC[C@@H]2[C@H]3O)(C(=O)[C@@H]4C)C
• Title of publication: Asymmetric Total Synthesis of Lancifodilactone G Acetate. 1. Diastereoselective Synthesis of CDEFGH Ring System.
• Authors of publication: Sun, Tian-Wen; Liu, Dong-Dong; Wang, Kuang-Yu; Tong, Bing-Qi; Xie, Jia-Xin; Jiang, Yan-Long; Li, Yong; Zhang, Bo; Liu, Yi-Fan; Wang, Yuan-Xian; Zhang, Jia-Jun; Chen, Jia-Hua; Yang, Zhen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 6893 - 6906
• a: 12.36 ± 0.003 Å
• b: 11.2021 ± 0.0016 Å
• c: 15.01 ± 0.003 Å
• α: 90°
• β: 112.76 ± 0.02°
• γ: 90°
• Cell volume: 1916.4 ± 0.7 ų
• Cell temperature: 291.3 ± 0.1 K
• Ambient diffraction temperature: 291.3 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No