Information card for entry 4105952

Structure parameters

• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: c12c(cc3c(c1O)COC3)[C@@H](O)[C@H](O)CC2=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: 4.9131 ± 0.0011 Å
• b: 8.5738 ± 0.0019 Å
• c: 24.007 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1011.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No