Information card for entry 7121983

Structure parameters

• Formula: C24 H20 Br N O4
• Calculated formula: C24 H20 Br N O4
• Title of publication: Dynamic kinetic asymmetric transformations of β-halo-α-keto esters by N,N'-dioxide/Ni(ii)-catalyzed carbonyl-ene reaction.
• Authors of publication: Liu, Wen; Cao, Weidi; Hu, Haipeng; Lin, Lili; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 64
• Pages of publication: 8901 - 8904
• a: 5.71336 ± 0.00013 Å
• b: 14.1891 ± 0.0003 Å
• c: 12.7481 ± 0.0003 Å
• α: 90°
• β: 97.421 ± 0.002°
• γ: 90°
• Cell volume: 1024.8 ± 0.04 ų
• Cell temperature: 137 K
• Ambient diffraction temperature: 137 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No