Information card for entry 7158464

Structure parameters

• Formula: C20 H20 O7
• Calculated formula: C20 H20 O7
• SMILES: O=Cc1c(O)c2c(cc1OC)[C@H]1[C@@H](OC2)Oc2c(C1)c(=O)oc(c2C)CC.O=Cc1c(O)c2c(cc1OC)[C@@H]1[C@H](OC2)Oc2c(C1)c(=O)oc(c2C)CC
• 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: 13.66489 ± 0.00013 Å
• b: 15.50084 ± 0.00013 Å
• c: 8.21733 ± 0.00008 Å
• α: 90°
• β: 102.58 ± 0.0009°
• γ: 90°
• Cell volume: 1698.79 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No