Information card for entry 4026485

Structure parameters

• Chemical name: 2-bromo-5-nitrobenzaldehyde O-methyloxime
• Formula: C8 H7 Br N2 O3
• Calculated formula: C8 H7 Br N2 O3
• SMILES: Brc1c(cc(cc1)N(=O)=O)/C=N/OC
• Title of publication: Selective ortho-Bromination of Substituted Benzaldoximes Using Pd-Catalyzed C-H Activation: Application to the Synthesis of Substituted 2-Bromobenzaldehydes
• Authors of publication: Emmanuelle Dubost; Christine Fossey; Thomas Cailly; Sylvain Rault; Frederic Fabis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6414 - 6420
• a: 6.874 ± 0.0002 Å
• b: 15.5103 ± 0.0004 Å
• c: 17.3312 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.81 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No