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Information card for entry 2203636
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| Coordinates | 2203636.cif |
|---|---|
| Structure factors | 2203636.hkl |
| Original IUCr paper | HTML |
| Common name | ammonium quercetin-5'-sulfonate formamide solvate |
|---|---|
| Chemical name | ammonium 2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)benzenesulfonate formamide solvate |
| Formula | C16 H16 N2 O11 S |
| Calculated formula | C16 H16 N2 O11 S |
| SMILES | [NH4+].o1c(c(O)c(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)c(S(=O)(=O)[O-])c1.O=CN |
| Title of publication | Ammonium quercetin-5'-sulfonate formamide solvate |
| Authors of publication | Mazur, Liliana; Tokarska, Joanna; Koziol, Anna E.; Kopacz, Maria |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | o779 - o781 |
| a | 7.878 ± 0.002 Å |
| b | 10.584 ± 0.004 Å |
| c | 11.184 ± 0.004 Å |
| α | 68.25 ± 0.03° |
| β | 86.54 ± 0.02° |
| γ | 84.4 ± 0.02° |
| Cell volume | 861.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1314 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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