Crystal structure of atorvastatin calcium trihydrate Form I (Lipitor®), (C33H34FN2O5)2Ca(H2O)3. Issue 2 (June 2020)

• Record Type: Journal Article
• Authors: Hodge, Ryan L.; Kaduk, James A.; Gindhart, Amy M.; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 35:Issue 2(2020)
• Page Start: 136
• Page End: 143
• Publication Date: 2020-06
• Subjects: atorvastatin calcium trihydrate, -- density functional theory, -- Lipitor®, -- powder diffraction, -- Rietveld refinement; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715620000147
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : 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 P 1 (#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) Å 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⋯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™.