Journal
POWDER DIFFRACTION
Volume 34, Issue 1, Pages 66-73Publisher
CAMBRIDGE UNIV PRESS
DOI: 10.1017/S0885715618000799
Keywords
hydroxyzine dihydrochloride; Atarax((R)); powder diffraction; Rietveld refinement; density functional theory
Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- International Centre for Diffraction Data
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The crystal structure of hydroxyzine dihydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Hydroxyzine dihydrochloride crystallizes in space group P2(1) (#4) with a = 11.48735(10), b = 7.41792(7), c = 14.99234 (15) angstrom, beta = 110.4383(10)degrees, V = 1197.107(13) angstrom(3), and Z = 2. The hydroxyl-containing side chain of the cation is disordered over two conformations, with similar to 70/30% occupancy. The crystal structure consists of alternating polar (which includes the cation-anion interactions and hydrogen bonds) and nonpolar layers parallel to the ab-plane. The crystal structure is dominated by hydrogen bonds. Each of the protonated nitrogen atoms forms a very strong hydrogen bond to one of the chloride anions. The hydroxyl group forms a strong hydrogen bond to one of the chloride anions in both conformations, and there are subtle differences in the hydrogen bonding patterns between the conformations. The powder pattern is included in the Powder Diffraction File (TM) T as entry 00-066-1603. (C) 2018 International Centre for Diffraction Data.
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