Information card for entry 2200204

Structure parameters

• Formula: C19 H17 Br O6
• Calculated formula: C19 H17 Br O6
• SMILES: BrCC(=O)O.o1c(cc(=O)c2ccccc12)c1c(OC)cccc1OC
• Title of publication: 2',6'-Dimethoxyflavone‒bromoacetic acid (1/1)
• Authors of publication: Wallet, Jean-Claude; Espinosa, Enrique; Molins, Elies; Miravitlles, Carlos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o174 - o175
• a: 7.663 ± 0.001 Å
• b: 9.693 ± 0.001 Å
• c: 12.877 ± 0.001 Å
• α: 86.56 ± 0.01°
• β: 78.56 ± 0.01°
• γ: 76.3 ± 0.02°
• Cell volume: 910.71 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2508
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes