title: 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).
abstract: The syntheses of 3-[1-(4-sulfamoylphenyl)-5-p-tolyl-1H-pyrazol-3-yl]propanoic acid, C(19)H(19)N(3)O(4)S, (I), and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl]propanoic acid-dichloromethane-diethyl ether-water (2/0.72/1/1), 2C(18)H(16)BrN(3)O(4)S.0.72CH(2)Cl(2).C(4)H(10)O.H(2)O, (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 Br...Br interactions.
authors.affiliation: Department of Chemistry, University of Arizona, 1306 E. University Boulevard, Tucson, AZ 85721, USA.
authors.forename: Isuru R
authors.initials: IR
authors.lastname: Kumarasinghe
authors.forename: Victor J
authors.initials: VJ
authors.lastname: Hruby
authors.forename: Gary S
authors.initials: GS
authors.lastname: Nichol
mesh_terms: D018360:Crystallography, X-Ray; D004987:Ethers / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011422:Propionates / Q000737:chemistry*; D011720:Pyrazoles / Q000737:chemistry*; D013057:Spectrum Analysis
chemical_list: C543560:3-(1-(4-Sulfamoylphenyl)-5-p-tolyl-1H-pyrazol-3-yl)propanoic acid; C543561:3-(5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl)propanoic acid-dichloromethane-diethyl ether-water; D004987:Ethers; D011422:Propionates; D011720:Pyrazoles