Crystal and molecular structure of morpholine biguanide hydrochloride |
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Authors: | R. Handa N. N. Saha |
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Affiliation: | (1) Crystallography & Molecular Biology Division, Saha Institute of Nuclear Physics, Calcutta-9 |
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Abstract: | Crystals of morpholine biguanide hydrochloride, C6H13N5O. HC1, belong to the orthorhombic space groupPbca;a = 19·02 Å,b = 9·92 Å,c = 10·34 Å andZ = 8. The structure has been solved by three-dimensional Patterson and heavy-atom Fourier syntheses. The hydrogen positions have been located from a three-dimensional difference Fourier synthesis. The positional coordinates of all the atoms and their temperature factors (anisotropic for non-hydrogen atoms and isotropic for hydrogen atoms) have been refined by three-dimensional least-squares methods. The finalR value is 0·087.The morpholine ring has been found to assume a chair configuration. The contribution of various valence bond structures to the normal state of the morpholine biguanide hydrochloride molecule has been studied with reference to the characters of the C-N bonds in the biguanide part of the molecule. Both the guanidine groups are planar. Of six available hydrogen atoms, only four take part in forming hydrogen bonds of the type N-H···Cl–. The molecules in the crystal are linked by a three-dimensional network of hydrogen bonds.Our thanks are due to the staff of the Computing Centres at IIT, Kharagpur and TIFR, Bombay. |
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