Information card for entry 7155209

Structure parameters

• Chemical name: 4-bromo-2-fluoro-5-nitrobenzaldehyde
• Formula: C7 H3 Br F N O3
• Calculated formula: C7 H3 Br F N O3
• 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: 10.6934 ± 0.0004 Å
• b: 9.7396 ± 0.0003 Å
• c: 7.4999 ± 0.0002 Å
• α: 90°
• β: 96.086 ± 0.002°
• γ: 90°
• Cell volume: 776.71 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No