A Review of Pharmaceutical Powder Crystallography – Process, Results, and Applications
Main Article Content
Abstract
In the absence of single crystals, powder diffraction data (especially synchrotron data) can provide a means of determining the crystal structure of an active pharmaceutical ingredient. The process of solving and refining a crystal structure using powder data is summarized, and suggestions for overcoming challenges are given for the various steps. Indexing can often be a bottleneck. Measures of the quality of a Rietveld refinement - including statistical, graphical, and chemical reasonableness (particularly the root-mean-square displacement between a Rietveld-refined and a DFT-optimized structure) - are described, and examples are given of what to expect, based on a large number of structures determined using synchrotron powder diffraction data. Recent crystal structures of important and/or interesting molecules are reviewed. Examples illustrating the accuracy which can be achieved, interesting features of the process of structure solution, the distinction between salts and co-crystals, and phase transitions are also reviewed.
Article Details
How to Cite
KADUK, James A..
A Review of Pharmaceutical Powder Crystallography – Process, Results, and Applications.
Medical Research Archives, [S.l.], v. 13, n. 6, june 2025.
ISSN 2375-1924.
Available at: <https://esmed.org/MRA/mra/article/view/6600>. Date accessed: 15 july 2025.
doi: https://doi.org/10.18103/mra.v13i6.6600.
Section
Review Articles
The Medical Research Archives grants authors the right to publish and reproduce the unrevised contribution in whole or in part at any time and in any form for any scholarly non-commercial purpose with the condition that all publications of the contribution include a full citation to the journal as published by the Medical Research Archives.
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17. Kaduk JA, Dosen A, Blanton TN. Crystal structure of aprocitentan Form A, C16H14Br2N6O4S. submitted to Powder Diffraction 2025.
18. Vibha K, Prachality NC, Reddy RA, Ravikantha MN, Thipperudrappa J. Computational studies on sulfonamide drug molecules by density functional theory. Chemical Physics Impact 2023; 6: 100147.
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24. Polyzois H, Guo R, Srirambhatla VK, Warzecha M, Prasad E, Turner A, Halbert GW, Keating P, Price SL, Florence AJ. Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III. Crystal Growth & Design 2022; 22: 4146-4156; CSD Refcode CANDUR03.
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27. Ens TM, Kaduk JA, Rost MM, Dosen A, Blanton TN. Hydrogen bonding in the crystal structure of molnupiravir Form I, C13H19N3O7. Powder Diffraction 2025; 40: 72-75.
28. Kaduk JA, Dosen A, Blanton TN. Crystal structure of fluvoxamine maleate, (C15H22F3N2O2)(HC4H2O4). submitted to Powder Diffraction 2025.
29. Kaduk JA, Dosen A, Blanton TN. A proposed crystal structure of fruquintinib Form I, C21H19N3O5. submitted to Powder Diffraction 2025.
30. Ens TM, Kaduk JA, Rost MM, Dosen A, Blanton TN. Crystal structure of decoquinate, C24H35NO5. Powder Diffraction 2025; 40(1); 57-64.
31. Ens TM, Kaduk JA, Dosen A, Blanton TN. Crystal structure of anthraquinone-2-carboxylic acid, C15H8O4. Powder Diffraction 2024; 39: 29-35.
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34. Kaduk JA, Patel NV, Golab JT. Crystal structure of calcium L-5-methyltetrahydrofolate trihydrate Type I, C20H23N7O6Ca(H2O)3. Powder Diffraction 2023; 38: 207-214.
35. Kaduk JA, Dosen A, Blanton TN. Proposed crystal structure of cabotegravir, C19H17F2N3O5. submitted to Powder Diffraction 2025.
36. Ens TM, Kaduk JA, Rost MM, Dosen A, Blanton TN. A proposed crystal structure of delamanid, C25H25F3N4O6. submitted to Powder Diffraction 2025.
37. Kaduk JA, Gates-Rector S, Blanton TN. Crystal structure of elvitegravir Form II, C23H23ClFNO5 (H2O)0.27. Powder Diffraction 2023; 38: 53-63.
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39. Kaduk JA, Dosen A, Blanton TN. Crystal structure of Form 2 of racemic reboxetine mesylate, (C19H24NO3)(CH3O3S). submitted to Powder Diffraction 2025.
40. Kaduk JA, Dosen A, Blanton TN. Crystal structure of palovarotene, C27H30N2O2. submitted to Powder Diffraction 2025.
41. Scherry CW, Boaz NC, Kaduk JA, Dosen A, Blanton TN. Crystal structure of ractopamine hydrochloride, C18H14NO3Cl. Powder Diffraction 2024; 39: 94-104.
42. Ens TM, Kaduk JA, Dosen A, Blanton TN. Crystal structure of danofloxacin mesylate, (C19H21FN3O3) (CH3O3S). Powder Diffraction 2023; 38: 194-200.
43. Ens TM, Kaduk JA, Dosen A, Blanton TN. Crystal structure of meglumine diatrizoate, (C7H18NO5) (C11H8I3N2O4). Powder Diffraction 2023; 38: 185-193.
44. Kaduk JA, Gates-Rector S, Blanton TN. Crystal structure of butenafine hydrochloride, C23H28NCl. Powder Diffraction 2023; 38: 30-36.
45. Kaduk JA, Dosen A, Blanton TN. Crystal structure of benserazide hydrochloride form I, C10H16N3O5Cl. Powder Diffraction 2025; 40: 65-71.
46. Kaduk JA, Rost MM, Dosen A, Blanton TN. Proposed crystal structure of lifitegrast sesquihydrate Form A, (C29H24Cl2N2O7S)2(H2O)3. Powder Diffraction 2024; 39: 275-282.
47. Kaduk JA, Rost MM, Dosen A, Blanton TN. Crystal structure of cariprazine dihydrochloride, C21H34Cl2N4OCl2. Powder Diffraction 2025; 40: 89-93.
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50. Kaduk JA, Dosen A, Blanton TN. Proposed crystal structure of carbadox, C11H20N3O3. Powder Diffraction 2024; 39: 82-93.
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52. Kaduk JA, Zhong K, Gindhart AM, Blanton TN. Crystal structure of nilotinib, C28H22F3N7O. Powder Diffraction 2015; 30: 270-277.
53. Bezzon VDN, Dos Santos Caturello NAM, Dalpian GM, Ferreira FF. Crystal structure determination and DFT analysis of doxorubicin hydrochloride for controlled-release drug formulations. Journal of Molecular Structure 2023; 1294: 136412; CSD Refcode RIPJAF.
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55. Muthaiyan M, Fayaz FTS, Kenguva G, Prajapati AK, Dandela R, Chernyshev VV, Sanphui P. “New Multicomponent Solid Forms of the Antitumor Drug Ripretinib: The Role of Conformations in Dictating Dissolution and Photostability. Crystal Growth & Design 2024; 24: 7617-7631; CSD Refcode HOXMEQ.
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57. Kaduk JA, Zhong K, Gindhart AM, Blanton TN. Crystal structure of raltegravir potassium, C20H20FKN6O6. Powder Diffraction 2015; 30: 263-269; CSD Refcode URAVIU.
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62. Martins ICB, Emmerling F. Carbamazepine Dihydroxybenzoic Acid Cocrystals: Exploring Packing Interactions and Reaction Kinetics. Crystal Growth & Design 2021; 21: 6981-6970.
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66. Al Rahal O, Williams PA, Hughes CE, Kariuki BM, Harris KDM. Structure Determination of Multicomponent Crystalline Phases of (S)-Ibuprofen and L-Proline from Powder X-ray Diffraction Data, Augmented by Complementary Experimental and Computational Techniques. Crystal Growth & Design 221; 21: 2498-2507.
67. Pekar KB, Lefton JB, McConville CA, Burleson J, Sethio D, Kraka E, Runčevski T. Mechanosynthesis of a Coamorphous Formulation of Creatine with Citric Acid and Humidity-Mediated Transformation into a Cocrystal. Crystal Growth & Design 2021; 21: 1297-1306.
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71. Jones ECL, Goldsmith KE, Ward MR, Bimbo LM, Oswald IDH. Exploring the thermal behaviour of the solvated structures of nifedipine. 2023. Acta Crystallographica Section B: Structural Science, Crystal Engineering, and Materials 2023; 79: 164-175; CSD Refcode HEZWES.
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88. Das PP, Andrusenko I, Mugnaioli E, Kaduk JA, Nicolopoulos S, Gemmi M, Boaz NC, Gindhart AM, Blanton TN. Crystal structure of linagliptin hemihydrate hemiethanolate, (C25H28N8O2)2(H2O) (C2H5OH) from 3D electron diffraction data, Rietveld refinement, and density functional optimization. Crystal Growth & Design 2021; 21: 2019-2027.