Information card for entry 4103462

Structure parameters

• Formula: C8 H8 Br N O3
• Calculated formula: C8 H8 Br N O3
• SMILES: Brc1c(=O)n(ccc1)[C@@H](C(=O)O)C
• Title of publication: Magnesium Coordination-Directed N-Selective Stereospecific Alkylation of 2-Pyridones, Carbamates, and Amides Using α-Halocarboxylic Acids
• Authors of publication: Yuan-Qing Fang; Matthew M. Bio; Karl B. Hansen; Matthew S. Potter; Andrew Clausen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15525 - 15527
• a: 5.4414 ± 0.0002 Å
• b: 9.7195 ± 0.0005 Å
• c: 16.8074 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 888.9 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No