skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Crystal structure of bretylium tosylate (Bretylol®), C 18H 24BrNO 3S

Abstract

The crystal structure of bretylium tosylate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Bretylium tosylate crystallizes in space group C2/ c(#15) with a= 32.6238(4), b= 12.40353(14), c= 9.93864(12) Å, β= 101.4676(10), V= 3941.39(5) Å 3, and Z = 8. The sample exhibited visible decomposition in the X-ray beam. The unusual displacement ellipsoid of the Br atom probably indicates that the decomposition in the beam involves the Br atom. The crystal structure can be viewed as layered parallel to the bc plane. The layers are double, the center consisting of the cation/anion polar interactions and the outer surface of the double layers consists of hydrocarbon interactions. In the absence of normal hydrogen bond donors, the only hydrogen bonds in the bretylium tosylate structure are C–H…O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

Authors:
; ORCiD logo; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
INDUSTRY
OSTI Identifier:
1484779
Resource Type:
Journal Article
Resource Relation:
Journal Name: Powder Diffraction; Journal Volume: 33; Journal Issue: 4
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

Wheatley, Austin M., Kaduk, James A., Gindhart, Amy M., and Blanton, Thomas N.. Crystal structure of bretylium tosylate (Bretylol®), C18H24BrNO3S. United States: N. p., 2018. Web. doi:10.1017/S088571561800060X.
Wheatley, Austin M., Kaduk, James A., Gindhart, Amy M., & Blanton, Thomas N.. Crystal structure of bretylium tosylate (Bretylol®), C18H24BrNO3S. United States. doi:10.1017/S088571561800060X.
Wheatley, Austin M., Kaduk, James A., Gindhart, Amy M., and Blanton, Thomas N.. Thu . "Crystal structure of bretylium tosylate (Bretylol®), C18H24BrNO3S". United States. doi:10.1017/S088571561800060X.
@article{osti_1484779,
title = {Crystal structure of bretylium tosylate (Bretylol®), C18H24BrNO3S},
author = {Wheatley, Austin M. and Kaduk, James A. and Gindhart, Amy M. and Blanton, Thomas N.},
abstractNote = {The crystal structure of bretylium tosylate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Bretylium tosylate crystallizes in space group C2/c(#15) with a= 32.6238(4), b= 12.40353(14),c= 9.93864(12) Å,β= 101.4676(10), V= 3941.39(5) Å3, and Z = 8. The sample exhibited visible decomposition in the X-ray beam. The unusual displacement ellipsoid of the Br atom probably indicates that the decomposition in the beam involves the Br atom. The crystal structure can be viewed as layered parallel to the bc plane. The layers are double, the center consisting of the cation/anion polar interactions and the outer surface of the double layers consists of hydrocarbon interactions. In the absence of normal hydrogen bond donors, the only hydrogen bonds in the bretylium tosylate structure are C–H…O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.},
doi = {10.1017/S088571561800060X},
journal = {Powder Diffraction},
number = 4,
volume = 33,
place = {United States},
year = {Thu Sep 20 00:00:00 EDT 2018},
month = {Thu Sep 20 00:00:00 EDT 2018}
}