Information card for entry 4134874

Structure parameters

• Formula: C14 H12 Br Cl F2 N4 O3
• Calculated formula: C20 H20 Br Cl F2 N O1.77
• Title of publication: Regio- and Enantioselective Bromocyclization of Difluoroalkenes as a Strategy to Access Tetrasubstituted Difluoromethylene-Containing Stereocenters.
• Authors of publication: Miller, Edward; Kim, Suhong; Gibson, Katarina; Derrick, Jeffrey S.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 18.0955 ± 0.0002 Å
• b: 18.0955 ± 0.0002 Å
• c: 10.6307 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3014.63 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 171
• Hermann-Mauguin space group symbol: P 62
• Hall space group symbol: P 62
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.356
• Weighted residual factors for all reflections included in the refinement: 0.3658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.85
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No