Acta Cryst. (2003). B59, 487-491 [ doi:10.1107/S010876810301070X ]
Abstract: The compound studied is 1,2-dimethyl-4-nitro-5-morpholinoimidazole (1) in its anhydrous (1) and hydrated [(1)·H2O] crystal forms. In spite of the strong electron-withdrawing effect of the nitro group, the unsubstituted N atom of the imidazole moiety retains its basic character and acts as an acceptor for intermolecular hydrogen bonds: either weak C-H
N bonds in (1) or strong O-HN bonds, with the water molecules, in (1)·H2O. The packing in (1) is determined by weak C-HN and C-HO hydrogen bonds, van der Waals interactions and the stacking of imidazole fragments. The crystal structure of (1)·H2O is determined by strong O-H(water)N3(imidazole) and O-H(water)O(water) hydrogen bonds. This structure consists of a centrosymmetric `matrix' of imidazole derivative molecules and locally noncentrosymmetric arrays of hydrogen-bonded water molecules. Each of these arrays is strictly homodromic, i.e. it runs only in one direction: H-OH-OH-O or O-HO-HO-H. These homodromic domains are statistically distributed within the crystal.
Keywords: nitroimidazoles; hydrogen bonding; disorder; homodromic domains.
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| Structure factor file (CIF format) (239.5 kbytes) |
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