Information card for entry 1574363

Structure parameters

• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O(C(=O)C1=C(OC(C1=O)(C)C)[C@@H]1[C@](O)(c2c(C(=O)[C@H]1C)cccc2)C)CC.O(C(=O)C1=C(OC(C1=O)(C)C)[C@H]1[C@@](O)(c2c(C(=O)[C@@H]1C)cccc2)C)CC
• 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: 8.7571 ± 0.0001 Å
• b: 19.7605 ± 0.0002 Å
• c: 11.2657 ± 0.0001 Å
• α: 90°
• β: 105.491 ± 0.001°
• γ: 90°
• Cell volume: 1878.65 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No