Information card for entry 2005782

Structure parameters

• Chemical name: Zearalenone
• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: C1=CCCCC(=O)CCC[C@@H](OC(=O)c2c(cc(cc12)O)O)C
• Title of publication: 3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1<i>H</i>-2-benzoxacyclotetradecin-1,7(8<i>H</i>)-dione (Zearalenone)
• 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: 12
• Pages of publication: 3095 - 3097
• a: 5.202 ± 0.001 Å
• b: 16.329 ± 0.005 Å
• c: 9.745 ± 0.007 Å
• α: 90°
• β: 98.33 ± 0.04°
• γ: 90°
• Cell volume: 819 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for all reflections: 1.166
• Goodness-of-fit parameter for significantly intense reflections: 1.287
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No