Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021834
Preview
| Coordinates | 2021834.cif |
|---|---|
| Structure factors | 2021834.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 methanol monosolvate |
|---|---|
| Formula | C35 H32 Cl2 N2 O7 |
| Calculated formula | C35 H32 Cl2 N2 O7 |
| SMILES | O1COc2cc3CC[n+]4cc5c(OC)c(OC)ccc5cc4c3cc12.Clc1c(Nc2ccccc2CC(=O)[O-])c(Cl)ccc1.OC |
| 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 | 20.8841 ± 0.0007 Å |
| b | 7.44641 ± 0.00019 Å |
| c | 21.5399 ± 0.0007 Å |
| α | 90° |
| β | 110.049 ± 0.004° |
| γ | 90° |
| Cell volume | 3146.71 ± 0.19 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 | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2021834.cif 2021834.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.