Crystal Structure and Hirshfeld Surface Analysis of 3,5-Bis(4-Methoxyphenyl)-4,5-Dihydro-1H-Pyrazole-1-Carbothioamide

Kanmazalp S. D., DEGE N., İLHAN İ. Ö., Akin N.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.61, no.1, pp.126-132, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 61 Issue: 1
  • Publication Date: 2020
  • Doi Number: 10.1134/s002247662001014x
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Page Numbers: pp.126-132
  • Keywords: crystal structure, Hirshfeld surface, pyrazoline, carbothioamide
  • Ondokuz Mayıs University Affiliated: Yes


The crystal and molecular structure of a pyrazole derivative (3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide) is determined by the single crystal X-ray diffraction analysis at 296 K. In the title compound C18H19N3O2S (a pyrazoline derivative), the pyrazoline ring adopts anenvelopeconformation with the C2 atom bonded to the methoxyphenyl ring as the flap atom. The structure displays C-H horizontal ellipsis S, N-H horizontal ellipsis O intermolecular hydrogen bonding. The structure also exhibits intramolecular hydrogen bonds of N-H horizontal ellipsis N and C-H horizontal ellipsis N types which contribute to the crystal packing and a weak C-H horizontal ellipsis pi interaction. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts. The importance of molecular interactions is established fromd(norm), shape index, and fingerprint plot, which provides information about the percentage contribution of individual intermolecular contacts to the surface.