Information card for entry 1573313

Structure parameters

• Formula: C18 H18 O8
• Calculated formula: C18 H18 O8
• SMILES: O(c1c(OC)cc(O)cc1C(=O)OC)c1c(C(=O)O)c(OC)cc(c1)C
• Title of publication: Penicichrysol A: an unprecedented polyketide produced by <i>Penicillium chrysogenum</i>.
• Authors of publication: Mo, Shuyuan; Huang, Zhihong; Zeng, Hanxiao; Wang, Jianping; Zhang, Yonghui; Hu, Zhengxi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 3
• Pages of publication: 608 - 613
• a: 10.8884 ± 0.0001 Å
• b: 13.4388 ± 0.0001 Å
• c: 11.5204 ± 0.0001 Å
• α: 90°
• β: 99.491 ± 0.001°
• γ: 90°
• Cell volume: 1662.67 ± 0.02 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: 0.0362
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No