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Information card for entry 7248049
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Coordinates | 7248049.cif |
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Original paper (by DOI) | HTML |
Common name | Ponatinib HCl |
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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 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7248049.html
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