Information card for entry 2239897

Structure parameters

• Chemical name: 7-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C10 H5 Br O3
• Calculated formula: C10 H5 Br O3
• SMILES: Brc1ccc2c(=O)c(coc2c1)C=O
• Title of publication: Crystal structure of 7-bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Authors of publication: Ishikawa, Yoshinobu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o996
• a: 3.858 ± 0.0018 Å
• b: 6.054 ± 0.004 Å
• c: 37.268 ± 0.013 Å
• α: 90°
• β: 90.39 ± 0.04°
• γ: 90°
• Cell volume: 870.4 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes