Crystal structure of citalopram hydrobromide, C₂₀H₂₂FN₂OBr

Journal Article · Fri Apr 29 00:00:00 EDT 2016 · Powder Diffraction

DOI:https://doi.org/10.1017/S0885715616000178· OSTI ID:1324778

Kaduk, James A.; Zhong, Kai; Gindhart, Amy M.; Blanton, Thomas N.

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 P2₁/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) ų, andZ= 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™.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
• Sponsoring Organization: DOE - BASIC ENERGY SCIENCES
• OSTI ID: 1324778
• Journal Information: Powder Diffraction, Vol. 31, Issue 3; ISSN 0885-7156
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

density functional theory
Celexa
citalopram hydrobromide
Cipramil
powder diffraction