Information card for entry 4105950

Structure parameters

• Formula: C31 H28 O15
• Calculated formula: C31 H28 O11
• SMILES: c12c3c(cc(c1C(=O)C=CC2=C1[C@@]23[C@@H](CC(=O)c3c1cccc3O)CC(=O)c1c(cc(cc21)O)O)O)O.CO.CO.O.c12c3c(cc(c1C(=O)C=CC2=C1[C@]23[C@H](CC(=O)c3c1cccc3O)CC(=O)c1c(cc(cc21)O)O)O)O.CO.CO.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: 8.4958 ± 0.0016 Å
• b: 23.176 ± 0.004 Å
• c: 13.392 ± 0.002 Å
• α: 90°
• β: 90.987 ± 0.004°
• γ: 90°
• Cell volume: 2636.5 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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 all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No