Information card for entry 1514533

Structure parameters

• Formula: C27 H23 Br2 N O6
• Calculated formula: C27 H23 Br2 N O6
• SMILES: Brc1ccc(cc1)C(=O)OC(c1ccc(Br)cc1)=NO[C@@](C(=O)C)(C(=O)Oc1c(cccc1C)C)C
• Title of publication: Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates
• Authors of publication: Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3857
• a: 6.939 ± 0.004 Å
• b: 18.9 ± 0.009 Å
• c: 19.529 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2561 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2205
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No