Synchrotron X-ray powder diffraction data of atorvastatin

Abstract

X-ray powder diffraction data collected in transmission and high-throughput geometries were used to analyze form I of atorvastatin. The X-ray wavelength of the synchrotron radiation used in this study was determined to be λ=1.3771 Å. Form I of atorvastatin was found to be triclinic with space group P1 and unit cell parameters a=5.4568(2) Å, b=9.8887(4) Å, c=30.3091(9) Å, α=76.801(3)°, β=99.177(5)°, γ=105.318(5)°, V=1527.1(1) Å3, Z=1, and M=1209.41 g mol−1 Alternatively, another unit cell dimension can be used to describe the same P1 crystal with a=5.4564(2) Å, b=9.8883(4) Å, c=29.6555(8) Å, α=95.745(3)°, β=94.297(5)°, γ=105.327(5)°, and V=1526.8(1) Å3.

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

“…The powder pattern of this study is an excellent match to PDF entry 00-062-1582 (Antonio et al, 2008) and to that reported in US Patent 5,969,156 (Briggs et al, 1999), indicating that our sample is representative of ACT Form I (Figure 3). The agreement of the two density functional theory (DFT) geometry optimizations is good but not perfect (Figure 4).…”

“…4471, b = 9.8902, c = 29.5984 Å, α = 95.846, β = 94.206, γ = 105.275°, and V = 1521.87 Å 3 . This is very close to the "alternate" unit cell of Antonio et al (2008), and its volume corresponds to Z = 1. A reduced cell search in the Cambridge Structural Database (Groom et al, 2016) yielded no hits.…”

“…This is very close to the “alternate” unit cell of Antonio et al . (2008), and its volume corresponds to Z = 1. A reduced cell search in the Cambridge Structural Database (Groom et al ., 2016) yielded no hits.…”

“…A star quality powder pattern of ACT Form I, based on synchrotron data, is contained in Powder Diffraction File (PDF ® ) entry 00-062-1582 (Antonio et al ., 2008). Another star quality pattern of this compound from laboratory data is reported in PDF entry 00-060-1196 (Vickers, 2009).…”

“…Patterns of a number of other reported crystalline forms and solvates/hydrates of atorvastatin calcium phases are also contained in the PDF. Atorvastatin calcium crystallizes in at least 12 forms (Antonio et al ., 2008). Crystalline Form I of ACT was claimed in US Patent 5,969,156 [Briggs et al ., 1999; Warner–Lambert (now Pfizer)].…”