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Title: Crystal structure of citalopram hydrobromide, C20H22FN2OBr

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) Å3, 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™.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
1324778
Resource Type:
Journal Article
Resource Relation:
Journal Name: Powder Diffraction; Journal Volume: 31; Journal Issue: 3
Publisher:
Cambridge University Press
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Org:
DOE - BASIC ENERGY SCIENCES
Country of Publication:
United States
Language:
ENGLISH
Subject:
density functional theory; Celexa; citalopram hydrobromide; Cipramil; powder diffraction