Information card for entry 1553419

Structure parameters

• Formula: C28 H22 F3 N O5
• Calculated formula: C28 H22 F3 N O5
• SMILES: [C@@]1(c2ccccc2)(OC(=O)C(=C(C1)c1ccc(cc1)C(F)(F)F)NC(=O)c1ccccc1)C(=O)OCC
• Title of publication: Direct construction of chiral quaternary dihydropyranones through highly enantioselective organocatalytic hetero-Diels‒Alder reactions of olefinic azlactones
• Authors of publication: Gao, Tai-Ping; Liu, Dan; Lin, Jun-Bing; Hu, Xiu-Qin; Wang, Zhu-Yin; Xu, Peng-Fei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 598
• a: 9.1158 ± 0.0003 Å
• b: 9.8126 ± 0.0003 Å
• c: 28.3116 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2532.46 ± 0.14 ų
• Cell temperature: 294.29 ± 0.1 K
• Ambient diffraction temperature: 294.29 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No