Crystal structure of citalopram hydrobromide, C20H22FN2OBr. Issue 3 (September 2016)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Zhong, Kai; Gindhart, Amy M.; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 31:Issue 3(2016)
• Page Start: 176
• Page End: 184
• Publication Date: 2016-09
• Subjects: citalopram hydrobromide, -- Celexa, -- Cipramil, -- powder diffraction, -- Rietveld refinement, -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715616000178
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : The crystal structure of citalopram hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Citalopram hydrobromide crystallizes in space group P 21 / c (#14) with a = 10.766 45(6), b = 33.070 86(16), c = 10.892 85(5) Å, β = 90.8518(3)°, V = 3878.03(4) Å 3, and Z = 8. N–H⋯Br hydrogen bonds are important to the structure, but the crystal energy is dominated by van der Waals attraction. The powder pattern was submitted to International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.