Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one

Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one Full article

Journal

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

Output data

Year: 2024, Volume: 80, Number: 2, Pages: 223-227 Pages count : 5 DOI: 10.1107/s2056989024000835

Authors

Naghiyev Farid N. ¹ , Khrustalev Victor N. ^2,3 , Akkurt Mehmet ⁴ , Dukhnovsky Evgeny A. ³ , Bhattarai Ajaya ⁵ , Khalilov Ali N. ^6,1 , Mamedov İbrahim G. ¹

Affiliations

1	Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, Azerbaijan
2	N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky Prosp. 47, Moscow, 119991, Russian Federation
3	Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow 117198, Russian Federation
4	Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye
5	Department of Chemistry, M.M.A.M.C (Tribhuvan University) Biratnagar, Nepal
6	"Composite Materials" Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, Az 1063, Baku, Azerbaijan

In the crystal of the title compound, C6H9ClN2O, molecular pairs form dimers with an R22(8) motif through N—H...O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with R44(10) motifs by N—H...O hydrogen bonds along the c-axis direction. In addition, π–π [centroid-to-centroid distance = 3.4635 (9) Å] and C—Cl...π interactions between the ribbons form layers parallel to the (100) plane. The three-dimensional consolidation of the crystal structure is also ensured by Cl...H and Cl...Cl interactions between these layers. According to a Hirshfeld surface study, H...H (43.3%), Cl...H/H...Cl (22.1%) and O...H/H...O (18.7%) interactions are the most significant contributors to the crystal packing.

Naghiyev F.N. , Khrustalev V.N. , Akkurt M. , Dukhnovsky E.A. , Bhattarai A. , Khalilov A.N. , Mamedov İ.G.
Crystal structure and Hirshfeld surface analysis of 4-(2-chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one
Acta Crystallographica Section E: Crystallographic Communications. 2024. V.80. N2. P.223-227. DOI: 10.1107/s2056989024000835 WOS Scopus OpenAlex

Web of science:	WOS:001184382600026
Scopus:	2-s2.0-85184614937
OpenAlex:	W4391401600

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