Information card for entry 4029913

Structure parameters

• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: O1[C@@]2(OCCC2)[C@H]2C(=O)CC[C@H]2c2c1cc(oc2=O)C.O1[C@]2(OCCC2)[C@@H]2C(=O)CC[C@@H]2c2c1cc(oc2=O)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: 12.2312 ± 0.0003 Å
• b: 10.0207 ± 0.0003 Å
• c: 10.3349 ± 0.0002 Å
• α: 90°
• β: 91.72 ± 0.002°
• γ: 90°
• Cell volume: 1266.13 ± 0.05 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0836
• 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