Information card for entry 1515021

Structure parameters

• Formula: C17 H15 Br F3 N O3
• Calculated formula: C17 H15 Br F3 N O3
• SMILES: Brc1ccc(cc1)[C@H](CN(=O)=O)[C@@H](c1ccccc1)[C@H](O)C(F)(F)F
• Title of publication: Trisubstituted 2-Trifluoromethyl Pyrrolidines via Catalytic Asymmetric Michael Addition/Reductive Cyclization.
• Authors of publication: Corbett, Michael T.; Xu, Qihai; Johnson, Jeffrey S.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2362 - 2365
• a: 9.0685 ± 0.0004 Å
• b: 9.5467 ± 0.0004 Å
• c: 10.5065 ± 0.0005 Å
• α: 90°
• β: 107.563 ± 0.0017°
• γ: 90°
• Cell volume: 867.19 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0178
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No