Information card for entry 2221050

Structure parameters

• Common name: 5-Hydroxy 6,8-Dibromo-7-acetoxy-2-phenylbenzopyran-4H-one
• Chemical name: 6,8-Dibromo-5-hydroxy-4-oxo-2-phenyl-4<i>H</i>-chromen-7-yl acetate
• Formula: C17 H10 Br2 O5
• Calculated formula: C17 H10 Br2 O5
• SMILES: o1c(cc(=O)c2c(c(c(c(c12)Br)OC(=O)C)Br)O)c1ccccc1
• Title of publication: 6,8-Dibromo-5-hydroxy-4-oxo-2-phenyl-4<i>H</i>-chromen-7-yl acetate
• Authors of publication: Nallasivam, Angannan; Nethaji, Munirathinam; Vembu, Nagarajan; Ragunathan, Venkatraman; Sulochana, Nagarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o568
• a: 14.072 ± 0.003 Å
• b: 5.5586 ± 0.0013 Å
• c: 21.333 ± 0.005 Å
• α: 90°
• β: 104.501 ± 0.004°
• γ: 90°
• Cell volume: 1615.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0943
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes