Information card for entry 1503707

Structure parameters

• Formula: C16 H12 O8
• Calculated formula: C16 H12 O8
• SMILES: O[C@]1(C2C(=O)c3c(OC=2OC=C(C1=O)C)cccc3O)C(=O)OC
• Title of publication: Xanthepinone, an antimicrobial polyketide from a soil fungus closely related to Phoma medicaginis.
• Authors of publication: Liermann, Johannes C.; Kolshorn, Heinz; Opatz, Till; Thines, Eckhard; Anke, Heidrun
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1905 - 1907
• a: 7.9214 ± 0.001 Å
• b: 10.7896 ± 0.0014 Å
• c: 8.7901 ± 0.0011 Å
• α: 90°
• β: 104.961 ± 0.002°
• γ: 90°
• Cell volume: 725.81 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No