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

Autor: Sadikhova, Nurlana D., Atioğlu, Zeliha, Guliyeva, Narmina A., Shelukho, Evgeniya R., Polyanskaya, Darya K., Khrustalev, Victor N., Akkurt, Mehmet, Bhattarai, Ajaya
Předmět:
Zdroj: Acta Crystallographica Section E: Crystallographic Communications; Jan2024, Vol. 80 Issue 1, p72-77, 14p
Abstrakt: 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. . .. and C--H. . .. 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index