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Ab initio structure determination of bethanechol chloride

Published online by Cambridge University Press:  29 February 2012

A. Le Bail
A. Le Bail*
Affiliation:
Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Université du Maine, Ave. O. Messiaen, 72085 Le Mans Cedex 9, France
*
a)Author to whom correspondence should be addressed. Electronic mail: armel.le_bail@univ-lemans.fr
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Abstract

The structure of bethanechol chloride C7H17ClN2O2 is solved from conventional X-ray powder diffraction data in direct space [monoclinic unit cell with a=8.8749(3) Å, b=16.4118(7) Å, c=7.1373(3) Å, β=93.803(1)°, V=1037.29(7) Å3, Z=4, and space group P21/n]. The existence of a second orthorhombic closely related form is discussed.

Keywords

bethanechol chloridecarbamyl-β-methylcholine chlorideacetylcholinepowder diffractioncrystal structureab initiopolymorphism

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Type
Technical Articles
Information
Powder Diffraction , Volume 25 , Issue 3 , September 2010, pp. 229 - 234
Copyright
Copyright © Cambridge University Press 2010

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