Information card for entry 4035426

Structure parameters

• Formula: C22 H21 F O3
• Calculated formula: C22 H21 F O3
• SMILES: O=C([C@H]1[C@H](c2ccccc2)CC(=C[C@H]1c1ccc(F)cc1)C)C(=O)OC
• Title of publication: Zinc(II)-Catalyzed Asymmetric Diels-Alder Reaction of ( E)-1-Phenyl Dienes with β,γ-Unsaturated α-Ketoesters.
• Authors of publication: Xiong, Qian; Lin, Lili; Zhao, Xiaohu; Lang, Jiawen; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12527 - 12534
• a: 8.3398 ± 0.00013 Å
• b: 10.15555 ± 0.00018 Å
• c: 10.95054 ± 0.00019 Å
• α: 90°
• β: 93.5771 ± 0.0015°
• γ: 90°
• Cell volume: 925.65 ± 0.03 ų
• Cell temperature: 294.6 ± 0.5 K
• Ambient diffraction temperature: 294.6 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No