Information card for entry 7156880

Structure parameters

• Common name: WIN573
• Formula: C28 H21 Br F3 N O4
• Calculated formula: C28 H21 Br F3 N O4
• Title of publication: Synthesis of α-CF₃-proline derivatives by means of a formal (3 + 2)-cyclisation between trifluoropyruvate imines and Michael acceptors.
• Authors of publication: Winter, Michael; Faust, Kirill; Himmelsbach, Markus; Waser, Mario
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5731 - 5735
• a: 10.1546 ± 0.0003 Å
• b: 10.8743 ± 0.0004 Å
• c: 13.3084 ± 0.0005 Å
• α: 85.375 ± 0.002°
• β: 77.474 ± 0.001°
• γ: 63.999 ± 0.001°
• Cell volume: 1289.22 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No