Acta Crystallographica Section C

Crystal Structure Communications

Volume 63, Part 1 (January 2007)

organic compounds

gg3055 scheme

Acta Cryst. (2007). C63, o21-o25 [ doi:10.1107/S0108270106050360 ]

Three substituted 4-pyrazolylbenzoates: hydrogen-bonded supramolecular structures in one, two and three dimensions

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

Abstract: The molecules of ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate, C₁₃H₁₅N₃O₂, are linked by two independent N-HO hydrogen bonds into a chain of edge-fused and alternating R₄²(8) and R₂²(20) rings. A combination of N-HN and N-HO hydrogen bonds links the molecules of methyl 4-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)benzoate, C₁₅H₁₉N₃O₂, into sheets of alternating R₂²(20) and R₆⁶(32) rings. In 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid monohydrate, C₁₁H₁₁N₃O₂·H₂O, the molecular components are linked into a three-dimensional framework structure by a combination of five independent hydrogen bonds, two of O-HN type and one each of O-HO, N-HO and N-HN types.

Formula: C₁₃H₁₅N₃O₂, C₁₅H₁₉N₃O₂ and C₁₁H₁₁N₃O₂·H₂O


	Structure factor file (CIF format) (134.9 kbytes) [ doi:10.1107/S0108270106050360/gg3055Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (160.4 kbytes) [ doi:10.1107/S0108270106050360/gg3055IIsup3.hkl ] Contains datablock II

	Structure factor file (CIF format) (125.3 kbytes) [ doi:10.1107/S0108270106050360/gg3055IIIsup4.hkl ] Contains datablock III

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