Information card for entry 4121242

Structure parameters

• Common name: C14H22BrClN2O
• Formula: C14 H22 Br Cl N2 O
• Calculated formula: C14 H22 Br Cl N2 O
• SMILES: Brc1ccc([C@]2(O)[C@@H](N[NH+](C)C)CCCC2)cc1.[Cl-]
• Title of publication: Enantioselective Photoredox Catalysis Enabled by Proton-Coupled Electron Transfer: Development of an Asymmetric Aza-Pinacol Cyclization
• Authors of publication: Lydia J. Rono; Hatice G. Yayla; David Y. Wang; Michael F. Armstrong; Robert R. Knowles
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17735 - 17738
• a: 5.779 ± 0.0008 Å
• b: 10.64 ± 0.0013 Å
• c: 12.493 ± 0.0015 Å
• α: 90°
• β: 94.47 ± 0.02°
• γ: 90°
• Cell volume: 765.84 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No