Information card for entry 2234666

Structure parameters

• Common name: Alternariol 9-<i>O</i>-methyl ether
• Chemical name: 3,7-dihydroxy-9-methoxy-1-methyl-6<i>H</i>-benzo[<i>c</i>]chromen-6-one
• Formula: C15 H12 O5
• Calculated formula: C15 H12 O5
• SMILES: Oc1cc(c2c(OC(=O)c3c(O)cc(OC)cc23)c1)C
• Title of publication: Alternariol 9-<i>O</i>-methyl ether
• Authors of publication: Dasari, Sreekanth; Bhadbhade, Mohan; Neilan, Brett A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1471
• a: 7.1819 ± 0.0007 Å
• b: 8.9393 ± 0.0008 Å
• c: 10.2511 ± 0.001 Å
• α: 105.296 ± 0.005°
• β: 105.174 ± 0.004°
• γ: 101.43 ± 0.004°
• Cell volume: 586.9 ± 0.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes