Information card for entry 4125777

Structure parameters

• Formula: C13 H16 Br Cl N2 O3
• Calculated formula: C13 H16 Br Cl N2 O3
• SMILES: Br[C@@H](CNC(=O)c1ccc(N(=O)=O)cc1)[C@@H](Cl)CCC.Br[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: 21.628 ± 0.004 Å
• b: 5.032 ± 0.001 Å
• c: 29.519 ± 0.006 Å
• α: 90°
• β: 104.322 ± 0.002°
• γ: 90°
• Cell volume: 3112.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No