Information card for entry 4035281

Structure parameters

• Formula: C23 H21 Br F2 N2 O3
• Calculated formula: C23 H21 Br F2 N2 O3
• SMILES: BrC([C@H]1[C@H](C(=O)OC)N[C@@H](c2ccc3ccccc3c2)N1c1ccc(cc1)OC)(F)F
• Title of publication: Copper(I)-Catalyzed Asymmetric 1,3-Dipolar Cycloaddition of Azomethine Ylides with Fluorinated Imines: The Expanded Scope and Mechanism Insights.
• Authors of publication: Wei, Liang; Li, Qing-Hua; Wang, Chun-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11814 - 11824
• a: 9.3652 ± 0.0017 Å
• b: 10.803 ± 0.002 Å
• c: 11.038 ± 0.002 Å
• α: 90°
• β: 102.554 ± 0.002°
• γ: 90°
• Cell volume: 1090 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No