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Crystal structure of palbociclib isethionate Form B, (C24H30N7O2)(C2H5O4S)
| Content Provider | Scilit |
|---|---|
| Author | Kaduk, James A. Gindhart, Amy M. Blanton, Thomas N. |
| Copyright Year | 2021 |
| Description | The crystal structure of palbociclib isethionate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Palbociclib isethionate crystallizes in space group P-1 (#2) with a = 8.71334(4), b = 9.32119(6), c = 17.73725(18) Å, α = 80.0260(5), β = 82.3579(3), γ = 76.1561(1)°, V = 1371.282(4) Å3, and Z = 2. The crystal structure is dominated by cation⋯anion and cation⋯cation hydrogen bonds, which result in layers roughly parallel to the (104) plane. Both hydrogen atoms on the protonated nitrogen atom of the pyrimidine ring participate in strong hydrogen bonds to the anions. One proton binds to the sulfonate group, while the other bonds to the hydroxyl group of the isethionate anion. The hydroxyl group of the anion acts as a donor to a ketone oxygen atom in the cation. There are also strong N–H⋯N hydrogen bonds, which occur in pairs linking the cations into dimers with rings having a graph set R2,2(8). The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™. |
| Related Links | https://www.cambridge.org/core/services/aop-cambridge-core/content/view/69BFD3B598D252A69FFBE69256BDAA0A/S0885715621000361a.pdf/div-class-title-crystal-structure-of-palbociclib-isethionate-form-b-c-span-class-sub-24-span-h-span-class-sub-30-span-n-span-class-sub-7-span-o-span-class-sub-2-span-c-span-class-sub-2-span-h-span-class-sub-5-span-o-span-class-sub-4-span-s-div.pdf |
| Ending Page | 201 |
| Page Count | 6 |
| Starting Page | 196 |
| ISSN | 08857156 |
| e-ISSN | 19457413 |
| DOI | 10.1017/s0885715621000361 |
| Journal | Powder Diffraction |
| Issue Number | 3 |
| Volume Number | 36 |
| Language | English |
| Publisher | Cambridge University Press (CUP) |
| Publisher Date | 2021-09-01 |
| Access Restriction | Open |
| Subject Keyword | Powder Diffraction Characterization and Testing of Materials Palbociclib Isethionate Rietveld Refinement Density Functional Theory |
| Content Type | Text |
| Resource Type | Article |
| Subject | Instrumentation Condensed Matter Physics Materials Science Radiation |
