Information card for entry 2240364

Structure parameters

• Common name: dibromacetyl-2H-chromenone
• Chemical name: 3-(2,2-Dibromoacetyl)-4-hydroxy-2<i>H</i>-chromen-2-one
• Formula: C11 H6 Br2 O4
• Calculated formula: C11 H6 Br2 O4
• SMILES: BrC(Br)C(=O)c1c(O)c2ccccc2oc1=O
• Title of publication: Crystal structure of 3-(2,2-dibromoacetyl)-4-hydroxy-2<i>H</i>-chromen-2-one
• Authors of publication: Brahmia, Ameni; Ghouili, Afef; Ben Hassen, Rached
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 121 - 123
• a: 9.399 ± 0.004 Å
• b: 6.916 ± 0.003 Å
• c: 17.967 ± 0.007 Å
• α: 90°
• β: 97.37 ± 0.03°
• γ: 90°
• Cell volume: 1158.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2233
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes