Information card for entry 4035413

Structure parameters

• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: o1c2c(C(=O)CC(c3ccc(OC)cc3)C2)cc1CCCO.O
• Title of publication: Tandem Achmatowicz Rearrangement and Acetalization of 1-[5-(Hydroxyalkyl)-furan-2-yl]-cyclobutanols Leading to Dispiroacetals and Subsequent Ring-Expansion to Form 6,7-Dihydrobenzofuran-4(5 H)-ones.
• Authors of publication: Peng, Hui; Luo, Wenkun; Jiang, Huanfeng; Yin, Biaolin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12869 - 12879
• a: 17.893 ± 0.0005 Å
• b: 9.79 ± 0.0003 Å
• c: 9.2333 ± 0.0003 Å
• α: 90°
• β: 101.193 ± 0.003°
• γ: 90°
• Cell volume: 1586.65 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No