Information card for entry 7131643

Structure parameters

• Formula: C33 H28 F N O3
• Calculated formula: C33 H28 F N O3
• SMILES: [C@@H]1([C@@H]([C@H](C=C(C(=O)N(C)c2ccccc2)O1)c1ccc(cc1)F)c1ccccc1)CC(=O)c1ccccc1
• Title of publication: Zn-ProPhenol catalyzed asymmetric inverse-electron-demand Diels-Alder reaction.
• Authors of publication: Miao, Yu-Hang; Hua, Yuan-Zhao; Jia, Shi-Kun; Xiao, Xiao; Wang, Min-Can; Mei, Guang-Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 45
• Pages of publication: 6929 - 6932
• a: 9.5394 ± 0.0008 Å
• b: 11.1681 ± 0.0009 Å
• c: 12.3498 ± 0.0012 Å
• α: 90°
• β: 101.756 ± 0.01°
• γ: 90°
• Cell volume: 1288.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No