Crystal structure of atorvastatin calcium trihydrate Form I (Lipitor®), (C_(33)H_(34)FN_2O_5)_2Ca(H_2O)_3

摘要

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) angstrom, alpha= 95.859(3), beta= 94.211(1), gamma= 105.2790(1)degrees, V= 1521.277(10) angstrom(3), 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 center dot center dot center dot O hydrogen bonds form a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD (R) for inclusion in the Powder Diffraction File (TM). (C) 2020 International Centre for Diffraction Data.