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

• Published in: Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2024-01, Vol.80 (Pt 1), p.72-77
• Main Authors: Sadikhova, Nurlana D, Atioğlu, Zeliha, Guliyeva, Narmina A, Shelukho, Evgeniya R, Polyanskaya, Darya K, Khrustalev, Victor N, Akkurt, Mehmet, Bhattarai, Ajaya
• Format: Article
• Language: English
• Subjects: 1h-pyrrole ring; crystal structure; hirshfeld surface analysis; hydrogen bonds; Research Communications; thiophene ring
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989023010800

In the title compound, C H N S, the asymmetric unit comprises two similar mol-ecules ( and ). In mol-ecule , the central thio-phene ring makes dihedral angles of 89.96 (12) and 57.39 (13)° with the 1 -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 mol-ecule , the corresponding dihedral angles are 89.49 (13), 54.64 (12)°, 83.62 (14)° and 85.67 (11)°, respectively. In the crystal, mol-ecular pairs are bonded to each other by N-H⋯N inter-actions. N-H⋯π and C-H⋯π inter-actions further connect the mol-ecules, forming a three-dimensional network. A Hirshfeld surface analysis indicates that H⋯H (57.1% for mol-ecule ; 57.3% for mol-ecule ), C⋯H/H⋯C (30.7% for mol-ecules and ) and S⋯H/H⋯S (6.2% for mol-ecule ; 6.4% for mol-ecule ) inter-actions are the most important contributors to the crystal packing.