Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 12 (December 2013)

organic compounds

Acta Cryst. (2013). C69, 1527-1533    [ doi:10.1107/S0108270113029727 ]

4-Oxo-N-phenyl-4H-chromene-2-carboxamide and of a new polymorph of 7-meth­oxy-4-oxo-N-p-tolyl-4H-chromene-2-carboxamide and its hemihydrate

J. Reis, A. Gaspar, F. Borges, L. R. Gomes and J. N. Low

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\overline{1}. 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.

hkldisplay filedownload file

Structure factor file (CIF format) (141.8 kbytes)
[ doi:10.1107/S0108270113029727/yf30491sup2.hkl ]
Contains datablock 1

hkldisplay filedownload file

Structure factor file (CIF format) (133.5 kbytes)
[ doi:10.1107/S0108270113029727/yf30493asup3.hkl ]
Contains datablock 3a

hkldisplay filedownload file

Structure factor file (CIF format) (158.5 kbytes)
[ doi:10.1107/S0108270113029727/yf30493csup4.hkl ]
Contains datablock 3c


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