Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl

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) angstrom, alpha = 107.993(11), beta = 100.386(9), gamma = 90.229(6)degrees, V = 1032.1(10) angstrom(3), and Z = 2 at ambient conditions. Thermal expansion is anisotropic, being 8x 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 center dot center dot center dot Cl hydrogen bonds, as well as seven C-H center dot center dot center dot Cl hydrogen bonds. The powder patterns have been submitted to ICDD for inclusion in the Powder Diffraction File (TM) (PDF (R)). (c) The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data.