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Information card for entry 2021833
Preview
| Coordinates | 2021833.cif |
|---|---|
| Structure factors | 2021833.hkl |
| Original IUCr paper | HTML |
| 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 ethanol monosolvate |
|---|---|
| Formula | C36 H34 Cl2 N2 O7 |
| Calculated formula | C36 H34 Cl2 N2 O7 |
| 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 | 8.15748 ± 0.00018 Å |
| b | 15.9353 ± 0.0003 Å |
| c | 25.4325 ± 0.0005 Å |
| α | 90° |
| β | 93.9667 ± 0.0018° |
| γ | 90° |
| Cell volume | 3298.1 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 242991 (current) | 2019-11-26 | cif/ hkl/ Adding structures of 2021831, 2021832, 2021833, 2021834, 2021835 via cif-deposit CGI script. |
2021833.cif 2021833.hkl |
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Users of the data should acknowledge the original authors of the
structural data.