Information card for entry 2241009

Structure parameters

• Chemical name: 6,7-Dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C10 H4 Cl2 O3
• Calculated formula: C10 H4 Cl2 O3
• SMILES: Clc1cc2c(=O)c(coc2cc1Cl)C=O
• Title of publication: Crystal structure of 6,7-dichloro-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: 9
• Pages of publication: o652 - o653
• a: 3.7695 ± 0.0013 Å
• b: 6.1465 ± 0.0016 Å
• c: 39.431 ± 0.013 Å
• α: 90°
• β: 90.72 ± 0.03°
• γ: 90°
• Cell volume: 913.5 ± 0.5 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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 all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes