Information card for entry 7158461

Structure parameters

• Formula: C20 H22 O8
• Calculated formula: C20 H22 O8
• SMILES: c1(c(c2c(cc1OC)[C@H]1[C@@H](OC2)Oc2c(C1)c(=O)oc(c2C)CC)O)C=O.O
• Title of publication: (±)-Usphenethylones A-C, three pairs of heterodimeric polyketide enantiomers from <i>Aspergillus ustus</i> 3.3904.
• Authors of publication: Peng, Xiaogang; Zhou, Shuang; Liu, Junjun; Gao, Ying; Chang, Jinling; Ruan, Hanli
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 694 - 700
• a: 14.126 ± 0.004 Å
• b: 4.5761 ± 0.0013 Å
• c: 14.955 ± 0.005 Å
• α: 90°
• β: 113.28 ± 0.012°
• γ: 90°
• Cell volume: 888 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No