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Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl

Published online by Cambridge University Press:  31 August 2022

James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window]
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, IL 60616, USA North Central College, 131 S. Loomis St., Naperville, IL 60540, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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Abstract

The crystal structure of anhydrous alfuzosin hydrochloride has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory techniques. Anhydrous alfuzosin hydrochloride crystallizes in space group P-1 with a = 9.3214(16), b = 9.3997(29), c = 12.6172(64) Å, α = 107.993(11), β = 100.386(9), γ = 90.229(6)°, V = 1032.1(10) Å3, and Z = 2 at ambient conditions. Thermal expansion is anisotropic, being 8× larger in the c-direction than in the other two. The crystal structure is characterized by a stack of planar fused rings along the b-axis, and layers of the more-corrugated portion of the molecule parallel to the ab-plane. There are two strong N–H⋯Cl hydrogen bonds, as well as seven C-H⋯Cl hydrogen bonds. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Keywords

alfuzosin hydrochlorideuroxatral®Rietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 37 , Issue 3 , September 2022 , pp. 171 - 182
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Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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