Information card for entry 2225482

Structure parameters

• Common name: 6,8-Diiodo-5,7-dimethoxy-4-methylcoumarin
• Chemical name: 6,8-diiodo-5,7-dimethoxy-4-methyl-2<i>H</i>-chromen-2-one
• Formula: C12 H10 I2 O4
• Calculated formula: C12 H10 I2 O4
• SMILES: Ic1c(OC)c(I)c2oc(=O)cc(c2c1OC)C
• Title of publication: 6,8-Diiodo-5,7-dimethoxy-4-methylcoumarin
• Authors of publication: Pereira Silva, P. S.; Parveen, Mehtab; Khanam, Zakia; Ali, Akhtar; Ramos Silva, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o988
• a: 10.8681 ± 0.0002 Å
• b: 9.1179 ± 0.0002 Å
• c: 17.2315 ± 0.0003 Å
• α: 90°
• β: 125.395 ± 0.001°
• γ: 90°
• Cell volume: 1391.95 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes