Information card for entry 4105951

Structure parameters

• Formula: C20 H16 O7
• Calculated formula: C20 H16 O7
• SMILES: Oc1c2C3=C4C(Oc2ccc1)=CC(=O)c1c(O)cc(O)c([C@H](C)[C@H]3O)c41.O.Oc1c2C3=C4C(Oc2ccc1)=CC(=O)c1c(O)cc(O)c([C@@H](C)[C@@H]3O)c41.O
• Title of publication: Immunosuppressive Polyketides from Mantis-Associated Daldinia eschscholzii
• Authors of publication: Ying L. Zhang; Jie Zhang; Nan Jiang; Yan H. Lu; Lu Wang; Su H. Xu; Wei Wang; Gao F. Zhang; Qiang Xu; Hui M. Ge; Jing Ma; Yong C. Song; Ren X. Tan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5931 - 5940
• a: 7.706 ± 0.0015 Å
• b: 9.397 ± 0.0019 Å
• c: 12.156 ± 0.002 Å
• α: 80.64 ± 0.03°
• β: 78.7 ± 0.03°
• γ: 71.62 ± 0.03°
• Cell volume: 814.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No