Information card for entry 4131549

Structure parameters

• Formula: C20 H18 Br Cl2 N O3
• Calculated formula: C20 H18 Br Cl2 N O3
• SMILES: Brc1ccc(cc1)C(=O)N1CC(CC1C(=O)Oc1cc(Cl)cc(Cl)c1)(C)C
• Title of publication: Radical Redox-Relay Catalysis: Formal [3+2] Cycloaddition of N-Acylaziridines and Alkenes.
• Authors of publication: Hao, Wei; Wu, Xiangyu; Sun, James Z.; Siu, Juno C.; MacMillan, Samantha N.; Lin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 35
• Pages of publication: 12141 - 12144
• a: 8.0466 ± 0.0001 Å
• b: 9.5436 ± 0.0001 Å
• c: 13.31 ± 0.0002 Å
• α: 97.748 ± 0.001°
• β: 93.059 ± 0.001°
• γ: 96.81 ± 0.001°
• Cell volume: 1003.14 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0255
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No