Information card for entry 4105954

Structure parameters

• Formula: C30 H20 O8
• Calculated formula: C30 H20 O8
• SMILES: Oc1c2c(O)ccc3[C@@]45C(=O)[C@H]([C@@H]6[C@]5(c5c(C(=O)C6)c(O)ccc5)c(c23)cc1)C(=O)c1c4cccc1O.O.Oc1c2c(O)ccc3[C@]45C(=O)[C@@H]([C@H]6[C@@]5(c5c(C(=O)C6)c(O)ccc5)c(c23)cc1)C(=O)c1c4cccc1O.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: 7.4805 ± 0.0002 Å
• b: 24.5401 ± 0.0007 Å
• c: 12.4338 ± 0.0003 Å
• α: 90°
• β: 97.302 ± 0.002°
• γ: 90°
• Cell volume: 2263.99 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No