Information card for entry 1574365

Structure parameters

• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O1C(=C(C(=O)OCC)C(=O)C1(C)C)[C@H]1[C@@H](C(=O)c2c([C@@]1(O)C)cccc2)C.O1C(=C(C(=O)OCC)C(=O)C1(C)C)[C@@H]1[C@H](C(=O)c2c([C@]1(O)C)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: 8.9343 ± 0.0002 Å
• b: 19.9249 ± 0.0005 Å
• c: 11.1682 ± 0.0004 Å
• α: 90°
• β: 106.262 ± 0.003°
• γ: 90°
• Cell volume: 1908.57 ± 0.1 ų
• Cell temperature: 104 ± 7 K
• Ambient diffraction temperature: 104 ± 7 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: 0.0728
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No