Acta Crystallographica Section E: Crystallographic Communications (Jan 2024)

Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1H-pyrrol-2-yl)methyl]thiophene

  • Nurlana D. Sadikhova,
  • Zeliha Atioğlu,
  • Narmina A. Guliyeva,
  • Evgeniya R. Shelukho,
  • Darya K. Polyanskaya,
  • Victor N. Khrustalev,
  • Mehmet Akkurt,
  • Ajaya Bhattarai

DOI
https://doi.org/10.1107/S2056989023010800
Journal volume & issue
Vol. 80, no. 1
pp. 72 – 77

Abstract

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In the title compound, C20H18N2S, the asymmetric unit comprises two similar molecules (A and B). In molecule A, the central thiophene ring makes dihedral angles of 89.96 (12) and 57.39 (13)° with the 1H-pyrrole rings, which are bent at 83.22 (14)° relative to each other, and makes an angle of 85.98 (11)° with the phenyl ring. In molecule B, the corresponding dihedral angles are 89.49 (13), 54.64 (12)°, 83.62 (14)° and 85.67 (11)°, respectively. In the crystal, molecular pairs are bonded to each other by N—H...N interactions. N—H...π and C—H...π interactions further connect the molecules, forming a three-dimensional network. A Hirshfeld surface analysis indicates that H...H (57.1% for molecule A; 57.3% for molecule B), C...H/H...C (30.7% for molecules A and B) and S...H/H...S (6.2% for molecule A; 6.4% for molecule B) interactions are the most important contributors to the crystal packing.

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