Information card for entry 2239345

Structure parameters

• Chemical name: 6-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
• Formula: C10 H5 Br O3
• Calculated formula: C10 H5 Br O3
• SMILES: O=Cc1coc2c(c1=O)cc(cc2)Br
• Title of publication: 6-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: 5
• Pages of publication: o555
• a: 6.5743 ± 0.0018 Å
• b: 6.967 ± 0.003 Å
• c: 10.35 ± 0.004 Å
• α: 71.02 ± 0.03°
• β: 85.53 ± 0.03°
• γ: 70.67 ± 0.03°
• Cell volume: 422.8 ± 0.3 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: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes