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Information card for entry 7241516
Preview
| Coordinates | 7241516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | clofaziminium 1+ diclofenac 1- diclofenac salt cocrystal |
|---|---|
| Chemical name | 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid 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 | C55 H44 Cl6 N6 O4 |
| Calculated formula | C55 H44 Cl6 N6 O4 |
| SMILES | Clc1c(Nc2c(CC(=O)[O-])cccc2)c(Cl)ccc1.Clc1ccc([n+]2c3c(nc4ccccc24)cc(Nc2ccc(Cl)cc2)c(NC(C)C)c3)cc1.Clc1c(Nc2c(CC(=O)O)cccc2)c(Cl)ccc1 |
| 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 | 11.9326 ± 0.0003 Å |
| b | 15.2549 ± 0.0004 Å |
| c | 16.0042 ± 0.0004 Å |
| α | 89.161 ± 0.002° |
| β | 70.57 ± 0.002° |
| γ | 69.693 ± 0.002° |
| Cell volume | 2559.79 ± 0.12 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
7241516.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. |
7241516.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. |
7241516.cif |
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Users of the data should acknowledge the original authors of the
structural data.