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Information card for entry 2021831
Preview
| Coordinates | 2021831.cif |
|---|---|
| Structure factors | 2021831.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate dihydrate |
|---|---|
| Formula | C34 H32 Cl2 N2 O8 |
| Calculated formula | C34 H32 Cl2 N2 O8 |
| Title of publication | Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac |
| Authors of publication | Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| a | 20.8602 ± 0.0003 Å |
| b | 8.76477 ± 0.00012 Å |
| c | 34.5299 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6313.27 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021831.cif 2021831.hkl |
| 242991 | 2019-11-26 | cif/ hkl/ Adding structures of 2021831, 2021832, 2021833, 2021834, 2021835 via cif-deposit CGI script. |
2021831.cif 2021831.hkl |
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Users of the data should acknowledge the original authors of the
structural data.