Information card for entry 4125778

Structure parameters

• Formula: C13 H16 Cl2 N2 O3
• Calculated formula: C13 H16 Cl2 N2 O3
• SMILES: Cl[C@@H](CNC(=O)c1ccc(N(=O)=O)cc1)[C@@H](Cl)CCC
• Title of publication: Highly Regio- and Enantioselective Vicinal Dihalogenation of Allyl Amides.
• Authors of publication: Soltanzadeh, Bardia; Jaganathan, Arvind; Yi, Yi; Yi, Hajoon; Staples, Richard J.; Borhan, Babak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2132 - 2135
• a: 21.5878 ± 0.0015 Å
• b: 5.0337 ± 0.0003 Å
• c: 14.653 ± 0.0009 Å
• α: 90°
• β: 104.612 ± 0.005°
• γ: 90°
• Cell volume: 1540.79 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No