Acta Crystallographica Section C

Crystal Structure Communications

Volume 63, Part 1 (January 2007)

organic compounds

sq3044 scheme

Acta Cryst. (2007). C63, o38-o41 [ doi:10.1107/S0108270106044611 ]

Hydrogen-bonded chains of rings in methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate and hydrogen-bonded sheets in methyl 1-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate

J. Portilla, E. G. Mata, M. Nogueras, J. Cobo, J. N. Low and C. Glidewell

Abstract: Molecules of methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate, C₁₂H₁₂N₄O₄, (I), exhibit a polarized (charge-separated) structure in the nitroaniline portion. The molecules are linked into chains of edge-fused R₂²(16) and R₂²(22) rings by a combination of N-HO(carbonyl) and C-HO(nitro) hydrogen bonds. Methyl 1-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate, C₁₃H₁₂N₄O₂, (II), which is readily formed from (I) by reduction followed by ring formation, crystallizes with Z' = 2 in the space group P $\overline{1}$ . Each of the two independent molecular types is linked into sheets of R₄⁴(28) rings by a combination of N-HN and C-HO(carbonyl) hydrogen bonds.

Formula: C₁₂H₁₂N₄O₄ and C₁₃H₁₂N₄O₂


	Structure factor file (CIF format) (138.9 kbytes) [ doi:10.1107/S0108270106044611/sq3044Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (268.7 kbytes) [ doi:10.1107/S0108270106044611/sq3044IIsup3.hkl ] Contains datablock II

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

Search: From to Advanced search