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Information card for entry 7248049
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| Coordinates | 7248049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ponatinib HCl |
|---|---|
| Chemical name | 3-(imidazo[1,2-b]pyridazin-3-yylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide hydrochloride |
| Formula | C58 H63 Cl3 F6 N12 O5 |
| Calculated formula | C58 H63 Cl3 F6 N12 O5 |
| SMILES | FC(F)(F)c1c(ccc(NC(=O)c2cc(C#Cc3n4ncccc4[nH+]c3)c(cc2)C)c1)CN1CC[NH+](CC1)C.FC(F)(F)c1c(ccc(NC(=O)c2cc(C#Cc3n4ncccc4nc3)c(cc2)C)c1)CN1CC[NH+](CC1)C.[Cl-].[Cl-].[Cl-].O.O.O |
| Title of publication | An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy. |
| Authors of publication | Stirk, Alexander J.; Holmes, Sean T.; Souza, Fabio E. S.; Hung, Ivan; Gan, Zhehong; Britten, James F.; Rey, Allan W.; Schurko, Robert W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 9 |
| Pages of publication | 1219 - 1233 |
| a | 12.4408 ± 0.0007 Å |
| b | 15.1905 ± 0.0008 Å |
| c | 16.5411 ± 0.0009 Å |
| α | 92.864 ± 0.003° |
| β | 102.624 ± 0.003° |
| γ | 106.246 ± 0.003° |
| Cell volume | 2907.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0895 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290156 (current) | 2024-03-04 | cif/ Updating files of 7248049 Original log message: Adding full bibliography for 7248049.cif. |
7248049.cif |
| 289214 | 2024-01-31 | cif/ Adding structures of 7248049 via cif-deposit CGI script. |
7248049.cif |
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