Information card for entry 2218972

Structure parameters

• Chemical name: 6-Bromo-3-hydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-carboxylic acid dimethylformamide solvate
• Formula: C22 H23 Br N2 O7
• Calculated formula: C22 H23 Br N2 O7
• SMILES: Brc1cc(c2oc(c(O)c(=O)c2c1)c1ccccc1)C(=O)O.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: 6-Bromo-3-hydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-carboxylic acid dimethylformamide disolvate
• Authors of publication: Wen, Hui-Liang; Chen, Dan-Dan; Liu, Chong-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1415
• a: 10.489 ± 0.002 Å
• b: 11.47 ± 0.002 Å
• c: 18.803 ± 0.004 Å
• α: 90°
• β: 92.127 ± 0.003°
• γ: 90°
• Cell volume: 2260.6 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes