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

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Sadikhova N. D., Atioǧlu Z., Guliyeva N. A., Shelukho E. R., Polyanskaya D. K., Khrustalev V. N., ...Daha Fazla

Acta Crystallographica Section E: Crystallographic Communications, cilt.80, sa.Pt 1, ss.72-77, 2024 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 80 Sayı: Pt 1
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1107/s2056989023010800
  • Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.72-77
  • Anahtar Kelimeler: 1H-pyrrole ring, crystal structure, Hirshfeld surface analysis, hydrogen bonds, thiophene ring
  • Erciyes Üniversitesi Adresli: Evet

Özet

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.