Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241518
Preview
| Coordinates | 7241518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | clofaziminium diclofenac |
|---|---|
| Chemical name | N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10- dihydrophenazin-2-ylidene]propan-2-aminium 2-{2- [(2,6-dichlorophenyl)amino]phenyl}acetate |
| Formula | C41 H33 Cl4 N5 O2 |
| Calculated formula | C41 H33 Cl4 N5 O2 |
| SMILES | Clc1c(Nc2c(CC(=O)[O-])cccc2)c(Cl)ccc1.Clc1ccc([n+]2c3c(nc4ccccc24)cc(Nc2ccc(Cl)cc2)c(NC(C)C)c3)cc1 |
| Title of publication | Taking advantage of solvate formation to modulate drug–drug ratio in clofaziminium diclofenac salts |
| Authors of publication | Bodart, Laurie; Prinzo, Maria; Derlet, Amélie; Tumanov, Nikolay; Wouters, Johan |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 1 |
| Pages of publication | 185 - 201 |
| a | 12.4461 ± 0.0006 Å |
| b | 13.2751 ± 0.0005 Å |
| c | 13.3667 ± 0.0006 Å |
| α | 84.423 ± 0.003° |
| β | 67.963 ± 0.004° |
| γ | 66.662 ± 0.004° |
| Cell volume | 1876.21 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241518.cif |
| 261597 | 2021-02-05 | cif/ Updating files of 7241513, 7241514, 7241515, 7241516, 7241517, 7241518, 7241519, 7241520, 7241521, 7241522, 7241523, 7241524 Original log message: Adding full bibliography for 7241513--7241524.cif. |
7241518.cif |
| 259304 | 2020-11-29 | cif/ Adding structures of 7241513, 7241514, 7241515, 7241516, 7241517, 7241518, 7241519, 7241520, 7241521, 7241522, 7241523, 7241524 via cif-deposit CGI script. |
7241518.cif |
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.