Information card for entry 7106918

Structure parameters

• Formula: C23 H21 Cl F3 N O5
• Calculated formula: C23 H21 Cl F3 N O5
• SMILES: c1(ccc(cc1)[C@@H]1[C@@H](C(=O)OCC)[C@H](C(F)(F)F)[C@H](C(=O)OC)N1C(=O)c1ccccc1)Cl
• Title of publication: Asymmetric construction of trifluoromethylated pyrrolidines via Cu(I)-catalyzed 1,3-dipolar cycloaddition of azomethine ylides with 4,4,4-trifluorocrotonates
• Authors of publication: Qin-Hua Li; Min-Chao Tong; Jun Li; Hai-Yan Tao; Chun-Jiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11110
• a: 14.795 ± 0.0017 Å
• b: 15.6582 ± 0.0017 Å
• c: 20.39 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4723.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No