Information card for entry 4029916

Structure parameters

• Formula: C14 H12 O4
• Calculated formula: C14 H12 O4
• SMILES: O=c1oc2c(c3O[C@H]4OCC[C@H]4Cc13)cccc2.O=c1oc2c(c3O[C@@H]4OCC[C@@H]4Cc13)cccc2
• 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: 10.4727 ± 0.0006 Å
• b: 9.8328 ± 0.0006 Å
• c: 11.28 ± 0.001 Å
• α: 90°
• β: 109.31 ± 0.008°
• γ: 90°
• Cell volume: 1096.22 ± 0.14 ų
• Cell temperature: 99.98 ± 0.14 K
• Ambient diffraction temperature: 99.98 ± 0.14 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: 0.0368
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No