The Redetermination of the Crystal and Molecular Structure of Chloral Hydrate
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概要
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The crystal structure of chloral hydrate has been redetermined by the two-dimensional Fourier method and the least-squares method on the NEAC-2203 computer. It is monoclinic and belongs to the P2<SUB>1</SUB>/c space group, with four molecules in a cell of the dimensions <I>a</I>=11.50,<I>b</I>=6.04,<I>c</I>=9.60Å and β=120.0°. The molecular structure of chloral hydrate is of the gem-dihydroxy compound type with the two OH groups in the staggered gauche-position referred to the adjacent C–Cl<SUB>3</SUB> group. The molecules of chloral hydrate in the crystal are held together mainly by the van der Waals attraction of Cl…Cl and by the bifurcated hydrogen bonds of (<U>Remark: Graphics omitted.</U>). As a result of differential thermal analysis, a high-temperature phase has been found between 53.6° and the melting point, which was ascertained by X-ray diffraction powder patterns. Some of the molecules of chloral hydrate appear to dissociate into water and chloral and attain equilibrium with them. This is inferred from infrared study and from the chemical reactivity with the Schiff reagent.
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