Information card for entry 2234599

Structure parameters

• Chemical name: (3<i>S</i>)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1<i>H</i>-2- benzoxacyclotetradecine-1,7(8<i>H</i>)-dione monohydrate
• Formula: C18 H26 O6
• Calculated formula: C18 H26 O6
• SMILES: O1C(=O)c2c(O)cc(O)cc2CCCCCC(=O)CCC[C@@H]1C.O
• Title of publication: (3<i>S</i>)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1<i>H</i>-2-benzoxacyclotetradecine-1,7(8<i>H</i>)-dione (zearalanone) monohydrate
• Authors of publication: Drzymala, Sarah; Kraus, Werner; Emmerling, Franziska; Koch, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1577
• a: 8.2727 ± 0.0011 Å
• b: 24.579 ± 0.003 Å
• c: 9.3703 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1905.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes