Information card for entry 2239701

Structure parameters

• Chemical name: 6-Chloro-7-methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C11 H7 Cl O3
• Calculated formula: C11 H7 Cl O3
• SMILES: Clc1cc2c(=O)c(coc2cc1C)C=O
• Title of publication: 6-Chloro-7-methyl-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: o804
• a: 3.824 ± 0.006 Å
• b: 6.111 ± 0.009 Å
• c: 19.962 ± 0.01 Å
• α: 81.83 ± 0.07°
• β: 88.82 ± 0.07°
• γ: 87.04 ± 0.12°
• Cell volume: 461.1 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes