Targeted Materials
Top Selling Pharmaceuticals
(PDF-2 Release 2015, PDF-4+ 2015, PDF-4/Organics 2016)

High volume commercial pharmaceuticals, not previously in the public literature, have been identified and characterized through collaborative efforts of the ICDD, Argonne National Laboratory, and Illinois Institute of Technology. This is an ongoing project. In just the last two years, >30% of all high sales volume pharmaceuticals have been analyzed at ambient temperatures. These new reference patterns are continually added to all PDF databases.

drug

pharm

Norgestimate, C23H31NO3 - Kaduk, J., Poly Crystallography Inc., Naperville, IL, USA; Crowder, C., Fawcett, T., Zhong, K., International Centre for Diffraction Data, Newtown Square, PA, USA; Suchomel, M., Argonne National Laboratory, Lemont, IL, USA. ICDD Grant-in-Aid (2013).

folic acid

Folic Acid Dihydrate, C19H19N7O6·2H2O - Kaduk, J., Poly Crystallography Inc., Naperville, IL, USA; Crowder, C., Fawcett, T., Zhong, K., International Centre for Diffraction Data, Newtown Square, PA, USA; Suchomel, M., Argonne National Laboratory, Lemont, IL, USA. ICDD Grant-in-Aid (2014).

New Capability: Identify and quantitate more drug substances and formulations

The crystal structures of a surprising number of the largest dollar volume commercial pharmaceuticals are unpublished, and the structures for many other pharmaceuticals have only been determined at low temperatures. To provide high-quality reference data for the Powder Diffraction File database and to determine the crystal structures, synchrotron powder diffraction patterns have been collected on many materials at ambient conditions. Density-functional geometry optimizations enable detailed analysis of the bonding in the solid state, particularly the hydrogen bonding. Powder diffraction patterns of these 59 materials, as well as crystal structures that have been determined for 27 of them, and amorphous scattering patterns for 13 others will be incorporated in the 2016 release of the Powder Diffraction File. Just in 2015, an additional 29 of the top 200 drugs were added to the database.

The identification and analysis of these materials were made by special collaborative efforts between the International Centre for Diffraction Data (ICDD), Argonne National Laboratory, and the Illinois Institute of Technology.  In addition to this special project, ICDD continues to receive data from international sources. PDF-4 products have powder patterns for every entry. Some entries will contain the atomic structures when solved and others contain experimental patterns of the amorphous materials. These data, produced by ICDD grants and collaborations, are added to set 00 and are available in all major ICDD database products.

The analysis and structural solution of many of these pharmaceuticals will be published in the journal, Powder Diffraction. Several are currently in Powder Diffraction.

Technical Articles:

  • J. A. Kaduk, C. E. Crowder, K. Zhong, T. G. Fawcett, M.R. Suchomel, “Crystal structure of atomoxetine hydrochloride (Strattera), C17H22NOCl”, Powd. Diff., 29 (3), 2014.
  • J. A. Kaduk, C. E. Crowder, K. Zhong, T. G. Fawcett, M.R. Suchomel, “Crystal structure of dutasteride (Avodart), C27H20F6N2O2”, Powd. Diff., 29 (3), 2014.
  • J. A. Kaduk, C. E. Crowder, K. Zhong, “Crystal structure of folic acid dihydrate, C29H29N2O6(H2O)2”, Powd. Diff., 30 (1), 2015.

Rapid Communications:

  • J. A. Kaduk, C. E. Crowder, K. Zhong, T. G. Fawcett, M.R. Suchomel, “Powder X-ray diffraction of albuterol sulfate (C13H22NO3)·2SO4”, Powd. Diff., 26 (2), 2014.
  • J. A. Kaduk, C. E. Crowder, K. Zhong, T. G. Fawcett, M.R. Suchomel, “Powder X-ray diffraction of ibandronate sodium monohydrate, C9H22NNaO7P2(H2O)”, Powd. Diff., 29 (2), 2014.
  • J. A. Kaduk, C. E. Crowder, K. Zhong, T. G. Fawcett, M.R. Suchomel, “Powder X-ray diffraction of risedronate sodium hemipentahydrate, C7H10NNaO7P2(H2O)2.5”, Powd. Diff., 29 (2), 2014.
  • J. A. Kaduk, C. E. Crowder, K. Zhong, T. G. Fawcett, M.R. Suchomel, “Powder X-ray diffraction of vancomycin hydrochloride, C66H76Cl3N9O24”, Powd. Diff., 29 (2), 2014.

New High Volume Commercial Drugs Added in the 2016 Product Line Release – All data collected at room temperature.

pharmClick image to zoom

2014 & 2015 Technical Presentations on Pharmaceuticals

ICDD Workshop EPDIC 14

“Materials Characterization Capabilities Using the Powder Diffraction File™”

Crystal Structures of Large Volume Commercial PharmaceuticalsJ. A. Kaduk, Illinois Institute of Technology, Chicago, IL

2014 Denver X-ray Conference

Crystal Structures of Large-Volume Commercial Pharmaceuticals (poster) - J.A. Kaduk, Illinois Institute of Technology, Chicago, IL; C.E. Crowder, K. Zhong, T.G. Fawcett, ICDD, Newtown Square, PA; A.A. Sarjeant, Northwestern University, Evanston, IL;
M.R. Suchomel, APS, Argonne National Laboratory, Argonne, IL