Information card for entry 1555817

Structure parameters

• Formula: C19 H15 Br O4
• Calculated formula: C19 H15 Br O4
• SMILES: Brc1cc([C@@H]2[C@@H](C(=O)OC(=C2)C(=O)OC)c2ccccc2)ccc1
• 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: 6.86 ± 0.001 Å
• b: 10.8272 ± 0.0016 Å
• c: 22.448 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No