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™.

中文翻译：

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palbociclib 羟乙基磺酸盐 B 型的晶体结构，(C24H30N7O2)(C2H5O4S)

palbociclib isethionate 的晶体结构已使用同步加速器 X 射线粉末衍射数据进行解析和改进，并使用密度泛函理论技术进行优化。Palbociclib isethionate 在空间群中结晶P-1(#2) 与一种= 8.71334(4),b= 9.32119(6),C= 17.73725(18) 埃，α= 80.0260(5),β= 82.3579(3),γ= 76.1561(1)°,五= 1371.282(4) Å3， 和Z= 2.晶体结构以阳离子⋯阴离子和阳离子⋯阳离子氢键为主，导致层大致平行于（104）面。嘧啶环的质子化氮原子上的两个氢原子都参与与阴离子的强氢键。一个质子与磺酸根结合，而另一个质子与羟乙基磺酸根阴离子的羟基结合。阴离子的羟基充当阳离子中酮氧原子的供体。还有很强的 N-H⋯N 氢键，它们成对出现，将阳离子连接成具有图集的环的二聚体R2,2(8). 粉末图案已提交给 ICDD® 以包含在 Powder Diffraction File™ 中。