From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®).

Jacco van de Streek, Dzmitry Firaha, James A Kaduk, Thomas N Blanton
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Abstract

With ever-improving quantum-mechanical computational methods, the accuracy requirements for experimental crystal structures increase. The crystal structure of calcium atorvastatin trihydrate, which has 56 degrees of freedom when determined with a real-space algorithm, was determined from powder diffraction data by Hodge et al. [Powder Diffr. (2020), 35, 136-143]. The crystal structure was a good fit to the experimental data, indicating that the electron density had been captured essentially correctly, but two independent quantum-mechanical calculations disagreed with the experimental structure and with each other. Using the same experimental data, the crystal structure was redetermined from scratch and it was shown that it can be reproduced within a root-mean-square Cartesian displacement of 0.1 Å by two independent quantum-mechanical calculations. The consequences for the calculated energies and solubilities are described.

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从 "晶体学精度 "到 "热力学精度":阿托伐他汀钙三水合物(立普妥®)晶体结构的重新测定。
随着量子力学计算方法的不断改进,对实验晶体结构的精度要求也越来越高。Hodge 等人根据粉末衍射数据确定了阿托伐他汀钙三水合物的晶体结构(用实空间算法确定时有 56 个自由度)[Powder Diffr. (2020),35,136-143]。晶体结构与实验数据拟合良好,表明电子密度基本上被正确捕捉,但两个独立的量子力学计算结果与实验结构不一致,而且相互之间也不一致。利用相同的实验数据,从头开始重新确定了晶体结构,结果表明,两个独立的量子力学计算可以在均方根笛卡尔位移 0.1 Å 的范围内再现晶体结构。文中描述了计算能量和溶解度的结果。
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来源期刊
Acta crystallographica Section B, Structural science, crystal engineering and materials
Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
3.60
自引率
5.30%
发文量
0
期刊介绍: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
期刊最新文献
Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test. Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction. Crystal structure of the incommensurate modulated high-pressure phase of the potassium guaninate monohydrate. From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®). Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.
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