Information card for entry 4029914

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O=C1C2=C(O[C@@H]3OCCC[C@@H]3C2)CCC1.O=C1C2=C(O[C@H]3OCCC[C@H]3C2)CCC1
• 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: 18.9743 ± 0.0011 Å
• b: 5.115 ± 0.0003 Å
• c: 10.7934 ± 0.0006 Å
• α: 90°
• β: 99.83 ± 0.006°
• γ: 90°
• Cell volume: 1032.16 ± 0.1 ų
• Cell temperature: 99.95 ± 0.13 K
• Ambient diffraction temperature: 99.95 ± 0.13 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: 0.0464
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No