Information card for entry 4110797

Structure parameters

• Formula: C7 H11 Br N2 O
• Calculated formula: C7 H10 Br N O2
• SMILES: Br[C@@H]1[C@H]2OC(=O)N[C@H]2CCC1.Br[C@H]1[C@@H]2OC(=O)N[C@@H]2CCC1
• Title of publication: A General Process for the Haloamidation of Olefins. Scope and Mechanism
• Authors of publication: Ying-Yeung Yeung; Xuri Gao; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9644 - 9645
• a: 7.1604 ± 0.001 Å
• b: 10.2756 ± 0.0014 Å
• c: 11.7586 ± 0.0017 Å
• α: 90°
• β: 101.268 ± 0.003°
• γ: 90°
• Cell volume: 848.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No