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

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Atıf İçin Kopyala

Naghiyev F. N., Khrustalev V. N., AKKURT M., Dukhnovsky E. A., Bhattarai A., Khalilov A. N., ...Daha Fazla

Acta Crystallographica Section E: Crystallographic Communications, cilt.80, ss.223-227, 2024 (ESCI)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 80
• Basım Tarihi: 2024
• Doi Numarası: 10.1107/s2056989024000835
• Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
• Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
• Sayfa Sayıları: ss.223-227
• Anahtar Kelimeler: crystal structure, dimers, Hirshfeld surface analysis, hydrogen bonds, pyrazole ring
• Erciyes Üniversitesi Adresli: Evet

Özet

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) A◦ ] 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.