Literature DB >> 12094065

4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1H-pyrazole-1-carboxamidinium acetate acetone hemisolvate.

Viktor Kettmann1, Jan Svetlík.   

Abstract

The X-ray structure analysis of the unexpected product of the reaction between 4-(4-methylphenyl)but-3-en-2-one and aminoguanidine revealed the title compound, C(12)H(17)N(4)(+) x -C(2)H(3)O(2)(-) x 0.5C(3)H(6)O, consisting of a protonated amidine moiety joined to a substituted pyrazoline ring at the N1 atom. The amidine group is protonated and the positive charge is delocalized over the three C[bond]N bonds in a similar manner to that found in guanidinium salts. The amidinium moiety of the cation is linked to the acetate anions through four N[bond]H...O hydrogen bonds, with N...O distances of 2.749 (4), 2.848 (4), 2.904 (4) and 2.911 (4) A. The pyrazoline ring adopts a flattened envelope conformation and the substituted phenyl ring is oriented perpendicular to the attached heterocycle. The acetone solvate molecule lies across a twofold rotation axis.

Entities:  

Year:  2002        PMID: 12094065     DOI: 10.1107/s010827010200937x

Source DB:  PubMed          Journal:  Acta Crystallogr C        ISSN: 0108-2701            Impact factor:   1.172


  1 in total

1.  Amino-(5-{2-[amino-(iminio)meth-yl]hydrazin-1-yl}-3,5-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)methaniminium dinitrate.

Authors:  Sladjana B Novaković; Mirjana Lalović; Vladimir Divjaković; Ljiljana S Vojinović-Ješić; Valerija I Cešljević
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-07-03
  1 in total

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