Crystal Structure and Hirshfeld Surface Analysis of 3,5,5-trimethyl-1- tosyl-4,5-dihydro-1H-pyrazole


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Authors

  • Okan Şimşek Department of Physics, Ondokuz Mayıs University, Turkey
  • Sevgi Kansız Department of Fundamental Sciences, Samsun University, Turkey
  • Necmi Dege Department of Physics, Ondokuz Mayıs University, Turkey

Keywords:

Crystal structure, Pyrazole, Tosyl, π stacking, Hirshfeld Surface Analysis

Abstract

Pyrazoles are widely used as the starting material of many compounds due to their important biological and pharmacological properties, such as antibacterial, anticancer, antifungal, anti-inflammatory, antidepressant, antioxidant activity, and antiviral agents. In this study, we report crystal structure of the title compound containing a pyrazole ring, C13H18N2O2S. The title compound which consists of a pyrazole ring linked to a phenyl ring crystallizes in the monoclinic space group P21/c with one molecule in the asymmetric unit. The unit cell parameters are a=8.6192 (9) Å, b=9.4478 (6) Å, c=16.8410 (19) Å, α = γ = 90°, β = 98.692 (9)° and Z=4. In the crystal, the phenyl and pyrazole rings subtend at a dihedral angle of 81.23 (10)°. The packing of the title compound features aromatic π – π stacking. These weak π···π interactions in the compound form a layer structure parallel to the ab plane. In addition, Hirshfeld surface analysis was carried out to investigate the location of atoms with the potential to form hydrogen bonds and the numerical ratio of these interactions of the C13H18N2O2S compound. The results obtained showed that the most important contributions in crystal packing are due to the interactions of H···H (60.5%), O···H (20.4%), C···H (10.7%) and N···H (6.5%).

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Published

2023-02-08

How to Cite

Şimşek, O., Kansız, S., & Dege, N. (2023). Crystal Structure and Hirshfeld Surface Analysis of 3,5,5-trimethyl-1- tosyl-4,5-dihydro-1H-pyrazole. International Conference on Frontiers in Academic Research, 1, 456–459. Retrieved from https://as-proceeding.com/index.php/icfar/article/view/146