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2-{4-[(2-氯苯基)甲基]-3-甲基-6-氧代哒嗪-1-基}-苯乙酰胺的合成、晶体结构及 Hirshfeld 表面分析

Synthesis, crystal structure and Hirshfeld surface analysis of 2-{4-[(2-chloro-phen-yl)meth-yl]-3-methyl-6-oxopyridazin-1-yl}--phenyl-acetamide.

作者信息

Assila Hamza, Zaoui Younes, Kalonji Mubengayi Camille, Guerrab Walid, Alsubari Abdulsalam, Mague Joel T, Ramli Youssef, Ansar Mhammed

机构信息

Laboratory of Medicinal Chemistry Drug Sciences Research Center Faculty of Medicine and Pharmacy Mohammed V University in Rabat Rabat Morocco.

Laboratoire de Chimie et Biochimie, Institut Superieur des Techniques Medicales Kinshasa, Republique Democratique, du, Congo.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Oct 31;80(Pt 11):1221-1225. doi: 10.1107/S2056989024010296. eCollection 2024 Oct 1.

DOI:10.1107/S2056989024010296
PMID:39712150
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11660474/
Abstract

In the title mol-ecule, CHClNO, the 2-chloro-phenyl group is disordered to a small extent [occupancies 0.875 (2)/0.125 (2)]. The phenyl-acetamide moiety is nearly planar due to a weak, intra-molecular C-H⋯O hydrogen bond. In the crystal, N-H⋯O hydrogen bonds and π-stacking inter-actions between pyridazine and phenyl rings form helical chains of mol-ecules in the -axis direction, which are linked by C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis was performed, which showed that H⋯H, C⋯H/H⋯C and O⋯H/H⋯O inter-actions to dominate the inter-molecular contacts in the crystal.

摘要

在标题分子CHClNO中，2-氯苯基存在一定程度的无序[占有率0.875 (2)/0.125 (2)]。由于分子内存在弱的C-H⋯O氢键，苯乙酰胺部分近乎平面。在晶体中，哒嗪环与苯环之间的N-H⋯O氢键和π-堆积相互作用在a轴方向形成分子螺旋链，这些螺旋链通过C-H⋯O氢键和C-H⋯π(环)相互作用相连。进行了 Hirshfeld 表面分析，结果表明H⋯H、C⋯H/H⋯C和O⋯H/H⋯O相互作用在晶体中的分子间接触中占主导地位。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/738b2087967b/e-80-01221-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/662bb3ea4261/e-80-01221-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/525dd79c142e/e-80-01221-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/14e29612ac55/e-80-01221-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/84790aab015a/e-80-01221-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/fb2a67c10d5b/e-80-01221-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/738b2087967b/e-80-01221-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/662bb3ea4261/e-80-01221-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/525dd79c142e/e-80-01221-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/14e29612ac55/e-80-01221-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/84790aab015a/e-80-01221-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/fb2a67c10d5b/e-80-01221-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6932/11660474/738b2087967b/e-80-01221-fig6.jpg

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