Information card for entry 1555816

Structure parameters

• Formula: C20 H17 Cl O4
• Calculated formula: C20 H17 Cl O4
• SMILES: Clc1ccc(C2=C(C(=O)OC(C2)C(=O)OCC)c2ccccc2)cc1
• Title of publication: Michael Addition-Lactonization of Arylacetyl Phosphonate to β,γ-Unsaturated α-Keto Esters for the Synthesis of Chiral syn-3,4-Dihydropyranones and 5,6-Dihydropyranones.
• Authors of publication: Zhang, Ming-Liang; Wu, Zhi-Jun; Zhao, Jian-Qiang; Luo, Yuan; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5110 - 5113
• a: 6.2163 ± 0.0006 Å
• b: 23.306 ± 0.002 Å
• c: 11.8875 ± 0.0012 Å
• α: 90°
• β: 96.96 ± 0.001°
• γ: 90°
• Cell volume: 1709.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No