Ab initio structure determination of bethanechol chloride

作者：Le Bail A^*

来源：Powder Diffraction, 2010, 25(3): 229-234.

DOI：10.1154/1.3478380

• bethanechol chloride
• carbamyl-beta-methylcholine chloride
• acetylcholine
• powder diffraction
• crystal structure
• ab initio
• polymorphism

The structure of bethanechol chloride C(7)H(17)ClN(2)O(2) is solved from conventional X-ray powder diffraction data in direct space [monoclinic unit cell with a=8.8749(3) angstrom, b=16.4118(7) angstrom, c=7.1373(3) angstrom, beta=93.803(1)degrees, V=1037.29(7) angstrom(3), Z=4, and space group P2(1)/n] The existence of a second orthorhombic closely related form is discussed.

• 出版日期2010-9