The crystal structure of atorvastatin calcium trihydrate (ACT) has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. ACT crystallizes in space group P1 (#1) with a = 5.44731(4), b = 9.88858(16), c = 29.5925(10) Å, α = 95.859(3), β = 94.211(1), γ = 105.2790(1)°, V = 1521.277(10) Å3, and Z = 1. The most prominent feature of the crystal structure is a hydrophilic layer parallel to the ab-plane. The atorvastatin anions bond to each side of the hydrophilic layer, forming a triple layer. The calcium coordination is distorted octahedral, with the CaO6 coordination sphere being comprised of four carboxylate oxygens, one coordinated water molecule, and a hydroxyl group from one but not the second atorvastatin anion. Several O–H⋯O hydrogen bonds form a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

中文翻译：

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阿托伐他汀钙三水合物 I 型 (Lipitor®) 的晶体结构，(C33H34FN2O5)2Ca(H2O)3

阿托伐他汀钙三水合物 (ACT) 的晶体结构已使用同步加速器 X 射线粉末衍射数据进行求解和改进，并使用密度泛函理论技术进行了优化。ACT 在空间群中结晶磷1 (#1) 与一种= 5.44731(4),b= 9.88858(16),C= 29.5925(10) 埃，α= 95.859(3),β= 94.211(1),γ= 105.2790(1)°,五= 1521.277(10) Å3， 和Z= 1. 晶体结构最突出的特征是亲水层平行于抗体-飞机。阿托伐他汀阴离子与亲水层的每一侧结合，形成三层。钙配位呈八面体扭曲，与 CaO6配位球由四个羧酸盐氧、一个配位水分子和一个来自一个但不是第二个阿托伐他汀阴离子的羟基组成。几个 O-H⋯O 氢键形成一个平行于抗体-飞机。粉末图案已提交给ICDD®包含在粉末衍射文件™中。