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

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

Журнал

Acta Crystallographica Section E: Crystallographic Communications
ISSN: 2056-9890

Вых. Данные

Год: 2024, Том: 80, Номер: 1, Страницы: 72-77 Страниц : 6 DOI: 10.1107/s2056989023010800

Авторы

Sadikhova Nurlana D. ¹ , Atioğlu Zeliha ² , Guliyeva Narmina A. ³ , Shelukho Evgeniya R. ⁴ , Polyanskaya Darya K. ⁴ , Khrustalev Victor N. ^4,5 , Akkurt Mehmet ⁶ , Bhattarai Ajaya ⁷

Организации

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

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.

Sadikhova N.D. , Atioğlu Z. , Guliyeva N.A. , Shelukho E.R. , Polyanskaya D.K. , Khrustalev V.N. , Akkurt M. , Bhattarai A.
Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1H-pyrrol-2-yl)methyl]thiophene
Acta Crystallographica Section E: Crystallographic Communications. 2024. V.80. N1. P.72-77. DOI: 10.1107/s2056989023010800 WOS Scopus OpenAlex

Web of science:	WOS:001142671800014
Scopus:	2-s2.0-85182382369
OpenAlex:	W4390113182

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