Journal of Chemical Crystallography

, Volume 41, Issue 5, pp 721–726 | Cite as

Synthesis, Structural Characterization and Spectroscopic Properties of 1,2-Bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxobutyl]benzene

  • Miguel Guerrero
  • Josefina Pons
  • Mercè Font-Bardia
  • Teresa Calvet
  • Josep Ros
Original Paper


The crystal structure of the title compound C22H30N4O2·H2O (L), has been determined using X-ray diffraction at 293 K. The crystal of 1,2-bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxobutyl]benzene is in triclinic crystal system with space group P(−1) (Z = 2), lattice parameters a = 8.225(6) Å, b = 10.967(6) Å, c = 12.903(6) Å, V = 1119.1(11) Å3. Analyses of single crystals of L, crystallized from dichloromethane/diethyl ether (1:1), revealed that the molecules are arranged in couples, which adopt a pseudo chair conformation, by means of intermolecular O–H···N hydrogen bonding interactions. Moreover, the extended structure revealed a 1D chain caused by several C–H···N intermolecular interactions.

Index Abstract

The crystal of a N,O-hybrid pyrazolic ligand has been determined. Analyses of single crystals revealed that the molecules in the crystal pack are arranged in couples, due to intermolecular O–H···N and C–H···N interactions.


Supramolecular chemistry X-ray crystal structure Hydrogen bonding Dimeric compound Pyrazole hybrid ligand 



This work has been financially supported by the Spanish Ministry of Culture and Education (Project CTQ2007-63913) and by Generalitat de Catalunya (a grant to M. G.).


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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Miguel Guerrero
    • 1
  • Josefina Pons
    • 1
  • Mercè Font-Bardia
    • 2
  • Teresa Calvet
    • 2
  • Josep Ros
    • 1
  1. 1.Departament de Química, Unitat de Química Inorgànica, Facultat de CiènciesUniversitat Autònoma de BarcelonaBarcelonaSpain
  2. 2.Cristal lografia, Mineralogia i Dipòsits MineralsUniversitat de BarcelonaBarcelonaSpain

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