Information card for entry 4029912

Structure parameters

• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: O=c1oc(cc2O[C@@H]3OCC[C@@H]3Cc12)C.O=c1oc(cc2O[C@H]3OCC[C@H]3Cc12)C
• 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: 7.0387 ± 0.0005 Å
• b: 8.9608 ± 0.0008 Å
• c: 9.3606 ± 0.0009 Å
• α: 111.215 ± 0.009°
• β: 102.239 ± 0.008°
• γ: 107.014 ± 0.007°
• Cell volume: 491.7 ± 0.1 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: 0.0342
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No