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外消旋(2RS,3RS)-5-氨基-3-(4-苯基哌嗪-1-基)-1,2,3,4-四氢萘-2-醇的粉末X射线研究

Powder X-ray study of racemic (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol.

作者信息

Assaad Thaer, Rukiah Mwaffak

机构信息

Department of Chemistry, Atomic Energy Commission of Syria (AECS), PO Box 6091, Damascus, Syrian Arab Republic.

出版信息

Acta Crystallogr C. 2011 Oct;67(Pt 10):o378-81. doi: 10.1107/S0108270111036869. Epub 2011 Sep 15.

Abstract

The title compound, C(20)H(25)N(3)O, an important precursor for the preparation of benzovesamicol analogues for the diagnosis of Alzheimer's disease, has been synthesized and characterized by FT-IR, and (1)H and (13)C NMR spectroscopic analyses. The crystal structure was analysed using powder diffraction as no suitable single crystal was obtained. The piperazine ring has a chair conformation, while the cyclohexene ring assumes a half-chair conformation. The crystal packing is mediated by weak contacts, principally by complementary intermolecular N-H···O hydrogen bonds that connect successive molecules into a chain. Further stabilization is provided by weak C-H···N contacts and by a weak intermolecular C-H···π interaction.

摘要

标题化合物C(20)H(25)N(3)O是制备用于诊断阿尔茨海默病的苯并维司米醇类似物的重要前体,已通过傅里叶变换红外光谱、(1)H和(13)C核磁共振光谱分析进行了合成和表征。由于未获得合适的单晶,因此使用粉末衍射对晶体结构进行了分析。哌嗪环呈椅式构象,而环己烯环呈半椅式构象。晶体堆积是由弱相互作用介导的,主要是通过互补的分子间N-H···O氢键将连续的分子连接成链。弱C-H···N相互作用和弱分子间C-H···π相互作用提供了进一步的稳定性。

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