Acta Cryst. (2013). C69, 1527-1533 [ doi:10.1107/S0108270113029727 ]
Abstract: 4-Oxo-N-phenyl-4H-chromene-2-carboxamide, C16H11NO3, crystallizes in the space group P21/n and its derivative 7-methoxy-4-oxo-N-p-tolyl-4H-chromene-2-carboxamide, C18H15NO4, forms two polymorphs which crystallize in the space groups P21/c and P. The structures have an anti-rotamer conformation about the C-N bond; however, the amide O atom can be either trans- or cis-related to the O atom of the pyran ring. The latter compound also crystallizes as a hemihydrate, C18H15NO4·0.5H2O, in the space group C2/c. This compound has a similar structure to that of the unsolvated compound.
CCDC references: 969285, 969286 and 958771
Formula: C16H11NO3, C18H15NO4·0.5H2O and C18H15NO4
Keywords: crystal structure; drug design; chromones; conformation; supramolecular structure.
Structure factor file (CIF format) (141.8 kbytes)
Structure factor file (CIF format) (133.5 kbytes)
Structure factor file (CIF format) (158.5 kbytes)
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