Crystal structure of citalopram hydrobromide, C₂₀H₂₂FN₂OBr

Journal Article · Fri Apr 29 04:00:00 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: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
• Sponsoring Organization: DOE - BASIC ENERGY SCIENCES
• OSTI ID: 1324778
• Journal Information: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 3 Vol. 31; ISSN 0885-7156
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

Celexa
Cipramil
citalopram hydrobromide
density functional theory
powder diffraction