Information card for entry 2006195

Structure parameters

• Formula: C19 H24 O5
• Calculated formula: C19 H24 O5
• SMILES: O1C2(CCCCC2)C(C1=O)/C=C(OC)/c1c(OC)cccc1OC
• Title of publication: 4-Cyclohexanespiro{3-[2-methoxy-2-(2,6-dimethoxyphenyl)ethenyl]oxetan-2-one}
• Authors of publication: Kennedy, Alan R.; Kerr, William J.; McKendry, Sharon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 746 - 748
• a: 7.39 ± 0.001 Å
• b: 12.49 ± 0.002 Å
• c: 19.223 ± 0.003 Å
• α: 90°
• β: 91.75 ± 0.01°
• γ: 90°
• Cell volume: 1773.5 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.0539
• Goodness-of-fit parameter for significantly intense reflections: 1.517
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No