Information card for entry 1565590

Structure parameters

• Formula: C18 H15 Br Cl F2 N O2
• Calculated formula: C18 H15 Br Cl F2 N O2
• SMILES: Brc1ccc([C@H]2[C@@H](N[C@H](C(=O)OC)C2(F)F)c2ccc(Cl)cc2)cc1
• Title of publication: Synthesis of bioactive fluoropyrrolidines via copper(i)-catalysed asymmetric 1,3-dipolar cycloaddition of azomethine ylides
• Authors of publication: Xu, Xiao; Bao, Longzhu; Ran, Lu; Yang, Zhenyan; Yan, Dingce; Wang, Chun-Jiang; Teng, Huailong
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1398 - 1407
• a: 11.04668 ± 0.00008 Å
• b: 5.51936 ± 0.00005 Å
• c: 14.34857 ± 0.0001 Å
• α: 90°
• β: 101.385 ± 0.0007°
• γ: 90°
• Cell volume: 857.627 ± 0.012 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No