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

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.

Authors
Sadikhova N.D. 1 , Atioğlu Zeliha2 , Guliyeva N.A.3 , Shelukho E.R. 4 , Polyanskaya D.K. 4 , Khrustalev V.N. 4, 5 , Akkurt Mehmet6 , Bhattarai Ajaya7
Publisher
International Union of Crystallography
Number of issue
1
Language
Unknown
Pages
72-77
Status
Published
Volume
80
Year
2024
Organizations
  • 1 Organic Chemistry Department, Baku State University, Az 1148 Baku, Azerbaijan
  • 2 Department of Aircraft Electrics and Electronics, School of Applied Sciences, Cappadocia University, Mustafapaşa, 50420 Ürgüp, Nevşehir, Türkiye
  • 3 Department of Organic Substances and Technology of High-Molecular Compounds, SRI "Geotechnological Problems of Oil, Gas and Chemistry", Azerbaijan State Oil and Industry University, Azadlig ave. 20, Az-1010 Baku, Azerbaijan
  • 4 RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation
  • 5 Zelinsky Institute of Organic Chemistry of RAS, 4, 7 Leninsky Prospect, 119991 Moscow, Russian Federation
  • 6 Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye
  • 7 Department of Chemistry, M.M.A.M.C (Tribhuvan University) Biratnagar, Nepal
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