Information card for entry 4134873

Structure parameters

• Formula: C17 H19 Br Cl F2 N O
• Calculated formula: C17 H19 Br Cl F2 N O
• 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: 11.3777 ± 0.0002 Å
• b: 6.86536 ± 0.0001 Å
• c: 11.42344 ± 0.00018 Å
• α: 90°
• β: 104.831 ± 0.0017°
• γ: 90°
• Cell volume: 862.58 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0545
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No