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KMID : 0043319840070020115
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Archives of Pharmacal Research
1984 Volume.7 No. 2 p.115 ~ p.120
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The Crystal and Molecular Structure of Bromhexine.HCl
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Koo CH
Jung YJ/Lee SW
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Abstract
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The crystals of bromhexine-HCl, C14H21 N2Br2Cl, are orthorhombic, space group Pca21 with a = 14.598(2)angstrom, b = 12-461(3)angstrom, c = 9.186(1)angstrom and Z=4. Intensity data for 967 reflections (Fobs>6sigma(F)) were collected on a Rigaku-Denki automatic four-circle diffractometer. The structure was solved by the Patterson and Fourier methods. Refinements were carried out to the final R value of 0.082. The cyclohexane ring has a normal chair form and the benzene ring is planar. There are three independent hydrogen bonds in the structure. One is an intermolecular hydrogen bond (N-H...Cl-) and the others are intramolecular hydrogen bonds (N-H...Br, N+-H...Cl--). Apart from the hydrogen bonding system the molecules are held together in the crystal by van der Waals force.
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