Information card for entry 7248049

Structure parameters

• 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 ų
• 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