M. Kido, I. Miura, Y. Manabe
Jan 25, 1982
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0
Influential Citations
3
Citations
Journal
Chemical & Pharmaceutical Bulletin
Abstract
The molecular structure of procaterol hydrochloride hemihydrate (C16H22N2O3·HCl·1/2H2O) was determined by X-ray diffraction analysis. The crystal is orthorhombic with the space group P22121 and Z=4. The cell dimensions are a=7.247 (2), b=12.491 (8), and c=18.822 (13) A. The structure was solved by a direct method using the MULTAN program and refined by a block-diagonal least-squares method to give a final R-value of 0.069. The N (2')+ cation of the side chain forms two hydrogen bonds with Cl- anion and a water molecule but not with O (3') atom, although O (3')-C (11)-C (12)-N (2') is gauche (53°) with a close intramolecular N (2')-O (3') distance of 2.679 (7) A. It was confirmed by proton magnetic resonance spectroscopic measurements that the molecular conformation found in the crystal is retained in solution as a preferred conformation.