Information card for entry 4029910

Structure parameters

• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: O1[C@]2(OC3=C([C@H]4[C@@H]2C(=O)O[C@@H]4C)C(=O)CC3)CCC1.O1[C@@]2(OC3=C([C@@H]4[C@H]2C(=O)O[C@H]4C)C(=O)CC3)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: 12.4927 ± 0.0004 Å
• b: 6.17535 ± 0.00017 Å
• c: 16.8213 ± 0.0005 Å
• α: 90°
• β: 104.242 ± 0.003°
• γ: 90°
• Cell volume: 1257.82 ± 0.07 ų
• Cell temperature: 99.97 ± 0.13 K
• Ambient diffraction temperature: 99.97 ± 0.13 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No