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

van de Streek, J.; Firaha, D.; Kaduk, J.A.; Blanton, T.N.

doi:10.1107/S2052520624008722

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 7
Overlay of the crystal structure of calcium atorvastatin trihydrate energy-minimized with a fixed unit cell with PBE-MBD-nl with FHI-aims (light green) and energy-minimized with a fixed unit cell with PBE-D3 with VASP (violet). The RMSCD is 0.035 Å. The three water molecules and the calcium ion are shown as spheres. Hydrogen atoms are omitted for clarity.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024| Pages 682-687

https://doi.org/10.1107/S2052520624008722

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