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

Autor: Sadikhova ND; Organic Chemistry Department, Baku State University, Az 1148 Baku, Azerbaijan., Atioğlu Z; Department of Aircraft Electrics and Electronics, School of Applied Sciences, Cappadocia University, Mustafapaşa, 50420 Ürgüp, Nevşehir, Türkiye., Guliyeva NA; 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., Shelukho ER; RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation., Polyanskaya DK; RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation., Khrustalev VN; RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.; Zelinsky Institute of Organic Chemistry of RAS, 4, 7 Leninsky Prospect, 119991 Moscow, Russian Federation., Akkurt M; Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye., Bhattarai A; Department of Chemistry, M.M.A.M.C (Tribhuvan University) Biratnagar, Nepal.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2024 Jan 01; Vol. 80 (Pt 1), pp. 72-77. Date of Electronic Publication: 2024 Jan 01 (Print Publication: 2024).
DOI: 10.1107/S2056989023010800
Abstrakt: In the title compound, C 20 H 18 N 2 S, the asymmetric unit comprises two similar mol-ecules ( A and B ). In mol-ecule A , the central thio-phene ring makes dihedral angles of 89.96 (12) and 57.39 (13)° with the 1 H -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 B , 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 A ; 57.3% for mol-ecule B ), C⋯H/H⋯C (30.7% for mol-ecules A and B ) and S⋯H/H⋯S (6.2% for mol-ecule A ; 6.4% for mol-ecule B ) inter-actions are the most important contributors to the crystal packing.
(© Sadikhova et al. 2024.)
Databáze: MEDLINE
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