Targeted Materials
Top Selling Pharmaceuticals
(PDF-2 Release 2018, PDF-4+ 2018, PDF-4/Organics 2018)

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 four 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.


New Capabilities: New subclasses for many pharmaceuticals
Depressant
Pesticide & Antimicrobial
Stimulant

  • Narcotics are defined as listed by the International Narcotics Control Board Yellow List (Schedules I-IV). Unless specified by the above reference all polymorphic or chemically modified forms of the narcotic should be included in the subfile.
  • Psychotropics are defined as listed by the International Narcotics Control Board Green List (Schedules I-IV). Unless specified by the above reference all polymorphic or chemically modified forms of the psychotropic should be included in the subfile.

 

chart

 

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).

 

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

Technical Articles:

  • Kaduk, J. A.; Gindhart, A. M., Blanton, T. N, Crystal structure of hydrocortisone acetate, C23H32O6, Powd. Diff., 2017, 32 (1) 31-34.
  • Kaduk, J. A.; Gindhart, A. M., Blanton, T. N, Crystal structure of norgestimate, C23H31NO3, Powd. Diff., 2016, 31, (4) 274-278.
  • Kaduk, J. A.; Gindhart, A. M., Blanton, T. N, Crystal structure of citalopram hydrobromide, C20H22FN2OBr, Powd. Diff., 2016, 31, (3) 176-184.
  • Kaduk, J. A.; Gindhart, A. M., Blanton, T. N, Crystal structure of choline fenofibrate (Trilipix®), (C5H14NO) (C17H14ClO4), Powd. Diff., 2016, 31, (2) 142-148.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of paliperidone, C23H­27FN4O3, Powd. Diff., 2016, 31 (2) 135-141.
  • Kaduk, J. A.; Gindhart, A. M., Blanton, T. N, Crystal structure of mupirocin form I, C26H44O9, Powd. Diff., 2016, 31, (2) 118-125.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of rivastigmine hydrogen tartrate Form I (Exelon®), C14H23N2O2(C4H5O6), Powd. Diff., 2016, 31, (2) 97-103.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of sitagliptin dihydrogen phosphate monohydrate, C16H16F6N5O(H2PO4)(H2O), Powd. Diff., 2015, 30, (4) 349-356.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of nilotinib, C28H22F3N7O, Powd. Diff., 2015, 30 (3), 270-277.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of lacosamide form I, C13H18N2O3, Powd. Diff., 2015, 30 (3), 224-230.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of salmeterol xinafoate form I (Serevent®Diskus®), (C25H37NO4)(C11H8O3), Powd. Diff., 2015, 30 (4), 333-339.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of tramadol hydrochloride, C16H26NO2Cl, Powd. Diff., 2015, 30 (3), 242-249.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of ziprasidone hydrochloride monohydrate, C21H22Cl2N4OS(H2O), Powd. Diff., 2015, 30 (3), 192-198.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of raltegravir potassium, C20H20FKN6O5, Powd. Diff., 2015, 30 (3), 263-269.
  • Kaduk, J. A.; Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of fingolimod hydrochloride, C19H34ClNO2, Powd. Diff., 2015, 30 (3), 205-210.
  • Kaduk, J. A.; Zhong, K., Blanton, T. N., Gindhart, A. M., Fawcett, T. G., Powder X-ray diffraction of darunavir ethanolate, C27H37N3O7S(C2H5OH), Powd. Diff., 2015, 30 (3), 298-299.
  • Kaduk, J. A.; Zhong, K., Blanton, T. N., Gindhart, A. M., Fawcett, T. G., Powder X-ray diffraction of saxagliptin hydrochloride dihydrate, C18H26N3O2Cl(H2O)2, Powd. Diff., 2015, 30 (3), 296-297.
  • Kaduk, J. A.; Reid, J. W., Zhong, K., Gindhart, A. M., Blanton, T. N., Crystal structure of solifenacin hydrogen succinate, C23H27N2O2(HC4H4O4), Powd. Diff., 2015, 30 (3), 211-217.
  • Kaduk, J. A.; Zhong, K., Blanton, T. N., Gates, S., Fawcett, T. G., Powder X-ray diffraction of levothyroxine sodium pentahydrate, C15H10I4NNaO4(H2O)5, Powd. Diff., 2015, 30 (4), 370-371.
  • Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., Suchomel, M. R., Crystal structure of atomoxetine hydrochloride (Strattera), C17H22NOCl, Powd. Diff., 2014, 29 (3), 269-273.
  • Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., Suchomel, M. R., Crystal structure of dutasteride (Avodart), C27H20F6N2O2, Powd. Diff., 2014, 29 (3), 274-279.
  • Kaduk, J. A., Crowder, C. E., Zhong, K., Crystal structure of folic acid dihydrate, C29H29N2O6(H2O)2, Powd. Diff., 2015, 30 (1), 52-56.

Rapid Communications:

  • Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., Suchomel, M. R., Powder X-ray diffraction of albuterol sulfate (C13H22NO3)·2SO4, Powd. Diff., 2014, 26 (2), 202.
  • Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., Suchomel, M. R., Powder X-ray diffraction of ibandronate sodium monohydrate, C9H22NNaO7P2(H2O), Powd. Diff., 2015, 29 (2), 201.
  • Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., Suchomel, M. R., Powder X-ray diffraction of risedronate sodium hemipentahydrate, C7H10NNaO7P2(H2O)2.5, Powd. Diff., 2014, 29 (2), 200.
  • Kaduk, J. A., Crowder, C. E., Zhong, K., Fawcett, T. G., Suchomel, M. R., Powder X-ray diffraction of vancomycin hydrochloride, C66H76Cl3N9O24, Powd. Diff., 2014, 29 (2), 199.

 

 

 

 

ICDD Pharmaceutical Project publications in Powder Diffraction

Technical Presentations on Pharmaceuticals

AAPS Meeting -
Crystal Structure Determination and Phase Identification of Pharmaceutical Materials Using Powder Diffraction Techniques - Stacy Gates-Rector, Thomas Blanton, Amy Gindhart, James Kaduk

PPXRD-14 -

Invited - Crystal Structures of Large-Volume Commercial Pharmaceuticals
J. Kaduk*, Illinois Institute of Technology, Chicago, IL and North Central College, Naperville IL, USA

ICDD Full Diffraction Pattern Polymer Project – New Entries for PDF-4+ 2016 and PDF-4 Organics 2017
T. Blanton*, S. Gates-Rector, ICDD, Newtown Square, PA, USA
S. Misture, Kazuo Inamori School of Engineering, Alfred University, Alfred, NY, USA

Incorporation of Pharmaceutical API's into the PDF® Databases
A. Gindhart, T. Blanton*, International Centre for Diffraction Data, Newtown Square, PA, USA
J. Kaduk, Illinois Institute of Technology, Chicago, IL, USA

Crystal Structures of Large-Volume Commercial Pharmaceuticals
J.A. Kaduk, Illinois Institute of Technology, Chicago, IL and North Central College, Naperville, IL, USA
R.J. Papoular, IRAMIS/CEA-Saclay, Leon Brillouin Laboratory, Gif-sur-Yvette Cedes, France
A.M. Gindhart, T.N. Blanton, International Centre for Diffraction Data, Newtown Square, PA, USA

The Powder Diffraction File™ for Materials Research
T.G. Fawcett, S.N. Kabekkodu, S. Gates-Rector, A.M. Gindhart, J. Blanton, T. Blanton, International Centre for Diffraction Data, Newtown Square, PA, USA

The Analysis of Non-Crystalline Materials in Pharmaceutical Formulations
T.G. Fawcett*, S.N. Kabekkodu, S. Gates-Rector, A.M. Gindhart, J.R. Blanton, T.N. Blanton, International Centre for Diffraction Data, Newtown Square, PA, USA

Excipient Reference Data in the Powder Diffraction File™ (PDF®) for Phase Identification in Pharmaceutical Formulations
J. Quagliarello, K. Krishnan, S. Gates-Rector, T.G. Fawcett, T.N. Blanton*, International Centre for Diffraction Data, Newtown Square, PA, USA

Recent Developments in the Powder Diffraction File™
S. Kabekkodu*, S. Gates-Rector, A. Gindhart, J.R. Blanton, T.N. Blanton, T.G. Fawcett, International Centre for Diffraction Data, Newtown Square, PA, USA