Information card for entry 2239685

Structure parameters

• Chemical name: 6-Chloro-7-fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C10 H4 Cl F O3
• Calculated formula: C10 H4 Cl F O3
• SMILES: Clc1cc2c(=O)c(coc2cc1F)C=O
• Title of publication: 6-Chloro-7-fluoro-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: 7
• Pages of publication: o825
• a: 5.725 ± 0.003 Å
• b: 32.57 ± 0.03 Å
• c: 4.706 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 877.5 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes