Information card for entry 7158462

Structure parameters

• Formula: C20 H24 O6
• Calculated formula: C20 H24 O6
• SMILES: c1(c(cc(c(c1)OC)OC)OC)[C@H]1CCc2c(=O)oc(c(c2O1)C)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: 8.5427 ± 0.0004 Å
• b: 15.2194 ± 0.0008 Å
• c: 14.1219 ± 0.0007 Å
• α: 90°
• β: 91.418 ± 0.002°
• γ: 90°
• Cell volume: 1835.49 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0392
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No