Information card for entry 2240929

Structure parameters

• Chemical name: 8-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C10 H5 Br O3
• Calculated formula: C10 H5 Br O3
• SMILES: Brc1cccc2c(=O)c(coc12)C=O
• Title of publication: Crystal structure of 8-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: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o572 - o573
• a: 27.908 ± 0.014 Å
• b: 3.854 ± 0.003 Å
• c: 19.145 ± 0.01 Å
• α: 90°
• β: 123.75 ± 0.04°
• γ: 90°
• Cell volume: 1712 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes