Information card for entry 1504468

Structure parameters

• Formula: C16 H16 O7
• Calculated formula: C16 H16 O7
• SMILES: [C@@]1(C(=C\OC)/C(=O)c2c(cc(cc2C1=O)OC)O)(O)CC(=O)C
• Title of publication: Ascomycones A-C, heptaketide metabolites from an unidentified ascomycete.
• Authors of publication: Opatz, Till; Kolshorn, Heinz; Thines, Eckhard; Anke, Heidrun
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1973 - 1976
• a: 8.0031 ± 0.0004 Å
• b: 17.5926 ± 0.0006 Å
• c: 10.8678 ± 0.0006 Å
• α: 90°
• β: 107.005 ± 0.005°
• γ: 90°
• Cell volume: 1463.24 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1242
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No