Information card for entry 2005267

Structure parameters

• Chemical name: β-zearalenol sesquihydrate
• Formula: C18 H27 O6.5
• Calculated formula: C18 H27 O6.5
• SMILES: C1=CCCC[C@@H](CCC[C@@H](OC(=O)c2c(cc(cc12)O)O)C)O.O.O
• Title of publication: β-Zearalenol Sesquihydrate
• Authors of publication: Panneerselvam, K.; Rudiño-Piñera, E.; Soriano-García, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1995 - 1997
• a: 8.398 ± 0.002 Å
• b: 9.858 ± 0.002 Å
• c: 12.781 ± 0.003 Å
• α: 94.89 ± 0.01°
• β: 103.94 ± 0.02°
• γ: 113.36 ± 0.02°
• Cell volume: 923.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.0886
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No