Information card for entry 7155210

Structure parameters

• Chemical name: 3-bromo-6-fluoro-2-nitrobenzaldehyde
• Formula: C7 H3 Br F N O3
• Calculated formula: C7 H3 Br F N O3
• SMILES: c1(c(ccc(c1C=O)F)Br)N(=O)=O
• 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: 4.7733 ± 0.0002 Å
• b: 14.6188 ± 0.0008 Å
• c: 11.7159 ± 0.0007 Å
• α: 90°
• β: 93.404 ± 0.002°
• γ: 90°
• Cell volume: 816.09 ± 0.07 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: 0.0454
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No