Crystal structure of methylprednisolone acetate form II, C₂₄H₃₂O₆

Journal Article · Tue Jan 16 23:00:00 EST 2018 · Powder Diffraction

DOI:https://doi.org/10.1017/S0885715617001233· OSTI ID:1431371

Wheatley, Austin M.; Kaduk, James A.; Gindhart, Amy M.; Blanton, Thomas N.

The crystal structure of methylprednisolone acetate form II, C₂₄H₃₂O₆, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Methylprednisolone acetate crystallizes in space groupP2₁2₁2₁(#19) witha= 8.17608(2),b= 9.67944(3),c= 26.35176(6) Å,V= 2085.474(6) ų, andZ= 4. Both hydroxyl groups act as hydrogen bond donors, resulting in a two-dimensional hydrogen bond network in theabplane. C–H…O hydrogen bonds also contribute to the crystal energy. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1412.

• Research Organization: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
• Sponsoring Organization: INDUSTRY
• OSTI ID: 1431371
• Journal Information: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 01 Vol. 33; ISSN 0885-7156; ISSN applab
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: ENGLISH