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Crystal structure of bretylium tosylate (Bretylol®), C18H24BrNO3S

Published online by Cambridge University Press:  20 September 2018

Austin M. Wheatley ,
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Amy M. Gindhart  and
Thomas N. Blanton
Austin M. Wheatley
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois 60540
James A. Kaduk*
Affiliation:
North Central College, 131 S. Loomis St., Naperville, Illinois 60540 Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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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) 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™.

Keywords

bretylium tosylateBretylolpowder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 33 , Issue 4 , December 2018 , pp. 298 - 302
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Copyright
Copyright © International Centre for Diffraction Data 2018 

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