Information card for entry 2233721

Structure parameters

• Common name: cis-Zearalenone
• Chemical name: (3<i>S</i>,11<i>Z</i>)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro- 1<i>H</i>-2-benzoxacyclotetradecine-1,7(8<i>H</i>)-dione
• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: O1C(=O)c2c(O)cc(O)cc2/C=C\CCCC(=O)CCC[C@@H]1C
• Title of publication: (3<i>S</i>,11<i>Z</i>)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1<i>H</i>-2-benzoxacyclotetradecine-1,7(8<i>H</i>)-dione (<i>cis</i>-zearalenone): a redetermination
• Authors of publication: Köppen, Robert; Riedel, Juliane; Emmerling, Franziska; Koch, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o832
• a: 5.677 ± 0.003 Å
• b: 9.186 ± 0.004 Å
• c: 16.531 ± 0.007 Å
• α: 90°
• β: 98.91 ± 0.03°
• γ: 90°
• Cell volume: 851.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes