Information card for entry 2240249

Structure parameters

• Chemical name: 2-(2<i>H</i>-1,3-Benzodioxol-5-yl)-7,9-dibromo-8-oxo-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate
• Formula: C18 H12 Br2 O6
• Calculated formula: C18 H12 Br2 O6
• SMILES: BrC1=CC2(OC(=C(C2)C(=O)OC)c2cc3OCOc3cc2)C=C(Br)C1=O
• Title of publication: Crystal structure of methyl 2-(2<i>H</i>-1,3-benzodioxol-5-yl)-7,9-dibromo-8-oxo-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate
• Authors of publication: Martins, Lucimara Julio; de Simoni, Deborah; Aparicio, Ricardo; Coelho, Fernando
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1275 - o1276
• a: 8.1929 ± 0.0013 Å
• b: 8.4811 ± 0.0014 Å
• c: 12.761 ± 0.002 Å
• α: 84.485 ± 0.004°
• β: 80.007 ± 0.005°
• γ: 78.077 ± 0.004°
• Cell volume: 852.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes