Darunavir ethanolate (marketed as Prezista) is a protease inhibitor drug used in the treatment of HIV. Commercial darunavir ethanolate crystallizes in the orthorhombic space group P212121 (19), with a = 9.98121(4) Å, b = 16.56254(7) Å, c = 18.77603(8) Å, V = 3103.945(15) Å3, and Z = 4. A reduced cell search in the Cambridge Structural Database yielded a previously reported crystal structure (Allen, Reference Allen2002), which did not include hydrogen (Van Gyseghem et al., Reference Van Gyseghem, Stokbroekx, de Armas, Dickens, Vanstockem, Baert, Rosier, Schueller and Van den Mooter2009). In this work, the sample was ordered from Shanghai Biochempartner, and analyzed as received. The room-temperature crystal structure was refined using synchrotron (λ = 0.413891 Å) powder diffraction data, density functional theory, and Rietveld refinement techniques. Hydrogen positions were included as part of the structure, and recalculated during the refinement. The diffraction data were collected on beamline 11-BM at the Advanced Photon Source, Argonne National Laboratory. Figure 1 shows the Powder X-ray diffraction pattern of the compound. The pattern is included in the Powder Diffraction File as entry 00-064-1502.
(Color online) Powder X-ray diffraction pattern of darunavir ethanolate.
SUPPLEMENTARY MATERIALS AND METHODS
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ACKNOWLEDGEMENTS
Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This work was partially supported by the International Centre for Diffraction Data. The authors thank Lynn Ribaud for his assistance in data collection.
