Information card for entry 1574364

Structure parameters

• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O1C(=C(C(=O)C1(C)C)C(=O)OCC)[C@H]1[C@](O)(c2c(C(=O)[C@H]1C)cccc2)C.O1C(=C(C(=O)C1(C)C)C(=O)OCC)[C@@H]1[C@@](O)(c2c(C(=O)[C@@H]1C)cccc2)C
• Title of publication: Asymmetric total synthesis of penicilfuranone A through an NHC-catalyzed umpolung strategy
• Authors of publication: Ding, Yiming; Long, Xianwen; Zhang, Jingwei; Qu, Chunlei; Wang, Peng; Yang, Xiaodong; Puno, Pema-Tenzin; Deng, Jun
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 8302 - 8308
• a: 8.707 ± 0.0001 Å
• b: 19.1093 ± 0.0002 Å
• c: 11.7941 ± 0.0001 Å
• α: 90°
• β: 92.103 ± 0.001°
• γ: 90°
• Cell volume: 1961.04 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No