Information card for entry 7155208

Structure parameters

• Chemical name: 5-bromo-4-fluoro-2-nitrobenzaldehyde
• Formula: C7 H3 Br F N O3
• Calculated formula: C7 H3 Br F N O3
• SMILES: c1(cc(c(cc1F)N(=O)=O)C=O)Br
• Title of publication: Elaboration of tetra-orthogonally-substituted aromatic scaffolds towards novel EGFR-kinase inhibitors.
• Authors of publication: Close, Adam J.; Jones, Rhiannon N.; Ocasio, Cory A.; Kemmitt, Paul; Roe, S. Mark; Spencer, John
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 35
• Pages of publication: 8246 - 8252
• a: 4.9191 ± 0.0002 Å
• b: 6.2146 ± 0.0002 Å
• c: 13.1151 ± 0.0006 Å
• α: 90°
• β: 95.211 ± 0.002°
• γ: 90°
• Cell volume: 399.27 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No