Information card for entry 2218447

Structure parameters

• Common name: 5'-hydroxyzearalenol monohydrate
• Chemical name: (4<i>S</i>,8<i>S</i>,9<i>R</i>,12<i>E</i>)-8,9,16,18-Tetrahydroxy-4-methyl- 3-oxabicyclo[12.4.0]octadeca-12,14,16,18-tetraen-2-one monohydrate
• Formula: C18 H26 O7
• Calculated formula: C18 H26 O7
• SMILES: Oc1c2c(cc(O)c1)/C=C/CC[C@@H](O)[C@@H](O)CCC[C@@H](OC2=O)C.O
• Title of publication: (4<i>S</i>,8<i>S</i>,9<i>R</i>,12<i>E</i>)-8,9,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-12,14,16,18-tetraen-2-one monohydrate
• Authors of publication: Zhao, Ling-Ling; Gai, Yue; Kobayashi, Hisayoshi; Hu, Chang-Qi; Zhang, Hui-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o999
• a: 18.23 ± 0.01 Å
• b: 8.078 ± 0.006 Å
• c: 13.86 ± 0.01 Å
• α: 90°
• β: 118.441 ± 0.007°
• γ: 90°
• Cell volume: 1795 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes