Acta Crystallographica Section C

Crystal Structure Communications

Volume 65, Part 6 (June 2009)

organic compounds

fn3023 scheme

Acta Cryst. (2009). C65, o296-o299 [ doi:10.1107/S010827010901676X ]

3-[1-(4-Sulfamoylphenyl)-5-p-tolyl-1H-pyrazol-3-yl]propanoic acid and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl]propanoic acid-dichloromethane-diethyl ether-water (2/0.72/1/1)

I. R. Kumarasinghe, V. J. Hruby and G. S. Nichol

Abstract: The syntheses of 3-[1-(4-sulfamoylphenyl)-5-p-tolyl-1H-pyrazol-3-yl]propanoic acid, C₁₉H₁₉N₃O₄S, (I), and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl]propanoic acid-dichloromethane-diethyl ether-water (2/0.72/1/1), 2C₁₈H₁₆BrN₃O₄S·0.72CH₂Cl₂·C₄H₁₀O·H₂O, (II), are regiospecific. However, correct identification by spectroscopic techniques of the regioisomer formed is not trivial and single-crystal X-ray analysis provided the only means of unambiguous structure determination. Both structures make extensive use of hydrogen bonding and while compound (I) forms a straightforward unsolvated Z' = 1 structure, compound (II) crystallizes as an unusual mixed solvate, with two crystallographically unique molecules of the pyrazole derivative present in the asymmetric unit. The structure of (II) also features BrBr interactions.

Formula: C₁₉H₁₉N₃O₄S and 2C₁₈H₁₆BrN₃O₄S·0.72CH₂Cl₂·C₄H₁₀O·H₂O


	Structure factor file (CIF format) (161.9 kbytes) [ doi:10.1107/S010827010901676X/fn3023Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (421.0 kbytes) [ doi:10.1107/S010827010901676X/fn3023IIsup3.hkl ] Contains datablock II

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