Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one

Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one Full article

Journal

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

Output data

Year: 2024, Volume: 80, Number: 6, Pages: 582-585 Pages count : 4 DOI: 10.1107/s2056989024004080

Authors

Guseinov Firudin I. ^1,2 , Çelikesir Sevim Türktekin ³ , Akkurt Mehmet ³ , Ovsyannikov Viacheslav O. ^4,2 , Ugrak Bogdan I. ² , Lavrova Oksana M. ² , Samigullina Aida I. ² , Bhattarai Ajaya ⁵

Affiliations

1	Kosygin State University of Russia, 117997 Moscow, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
3	Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye
4	MIREA, Russian Technology University, Lomonosov Institute of Fine Chemical Technology, Moscow, 119571, Russian Federation
5	Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal

In the title compound, C6H4BrF3N4O2, the oxadiazole ring is essentially planar with a maximum deviation of 0.003 (2) Å. In the crystal, molecular pairs are connected by N—H⋯N hydrogen bonds, forming dimers with an R22(8) motif. The dimers are linked into layers parallel to the (10[\overline{4}]) plane by N—H⋯O hydrogen bonds. In addition, C—O⋯π and C—Br⋯π interactions connect the molecules, forming a three-dimensional network. The F atoms of the trifluoromethyl group are disordered over two sites in a 0.515 (6): 0.485 (6) ratio. The intermolecular interactions in the crystal structure were investigated and quantified using Hirshfeld surface analysis.

Guseinov F.I. , Çelikesir S.T. , Akkurt M. , Ovsyannikov V.O. , Ugrak B.I. , Lavrova O.M. , Samigullina A.I. , Bhattarai A.
Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one
Acta Crystallographica Section E: Crystallographic Communications. 2024. V.80. N6. P.582-585. DOI: 10.1107/s2056989024004080 WOS Scopus OpenAlex

Web of science:	WOS:001256576300006
Scopus:	2-s2.0-85195483073
OpenAlex:	W4396807089

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