Information card for entry 2226062

Structure parameters

• Common name: Alternariol
• Chemical name: 3,7,9-trihydroxy-1-methyl-6<i>H</i>-benzo[<i>c</i>]chromen-6-one
• Formula: C14 H10 O5
• Calculated formula: C14 H10 O5
• SMILES: O1C(=O)c2c(O)cc(O)cc2c2c1cc(O)cc2C
• Title of publication: Alternariol
• Authors of publication: Siegel, David; Troyanov, Sergey; Noack, Johannes; Emmerling, Franziska; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1366
• a: 18.969 ± 0.003 Å
• b: 3.7244 ± 0.0006 Å
• c: 15.235 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1076.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes