Information card for entry 4029911

Structure parameters

• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• SMILES: o1c(=O)c2c(O[C@@]3(OCCCC[C@H]3C2)C)cc1C.o1c(=O)c2c(O[C@]3(OCCCC[C@@H]3C2)C)cc1C
• Title of publication: Cascade Michael Addition/Cycloketalization of Cyclic 1,3-Dicarbonyl Compounds: Important Role of the Tethered Alcohol of α,β-Unsaturated Carbonyl Compounds on Reaction Rate and Regioselectivity.
• Authors of publication: Yao, Hongliang; Song, Liyan; Liu, Yuan; Tong, Rongbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8774 - 8785
• a: 6.9853 ± 0.0005 Å
• b: 7.1516 ± 0.0005 Å
• c: 12.7164 ± 0.0007 Å
• α: 79.339 ± 0.005°
• β: 80.647 ± 0.005°
• γ: 88.762 ± 0.005°
• Cell volume: 615.97 ± 0.07 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No