| Synthesis and Crystal Structure of Ethyl 1-（2-bromoethyl）-3-（4-meth-oxyphenyl）-1H-pyrazole-5-carboxylate |
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| 引用本文： | 王毅,邵华,徐为人,王建武. Synthesis and Crystal Structure of Ethyl 1-（2-bromoethyl）-3-（4-meth-oxyphenyl）-1H-pyrazole-5-carboxylate[J]. 结构化学, 2012, 31(1): 110-114 |
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| 作者姓名： | 王毅 邵华 徐为人 王建武 |
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| 作者单位： | School of Chemistry and Chemical Engineering,Shandong University;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research |
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| 基金项目： | Supported by Scientific Technological project (2009GG20002027) in Shandong Province |
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| 摘 要： | The title compound ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate 1 has been synthesized and structurally characterized by single-crystal X-ray diffraction.The crystal is of monoclinic(C15H17BrN2O3,Mr = 353.22),space group C21 with a = 24.691(7),b = 6.7678(17),c = 17.884(5) ,β = 97.184(5)o,V = 2965.1(13) 3,Z = 8,Dc = 1.583 g.cm-3,F(000) = 1440,μ = 2.784 mm-1,the final R = 0.0260 and wR = 0.0596 for 2684 observed reflections with I > 2σ(I).All the carbon atoms in the molecule are nearly coplanar except C(15),with a large conjugated system among the carbonyl group,pyrazole ring and the benzene ring.Three non-classical intermolecular hydrogen bonds help to stabilize the crystal lattice.The regioselectivity was rationalized based on the coordination of potassium ion with the N-anion and the carbonyl oxygen atom.
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| 关 键 词： | 晶体结构 乙基 吡唑 合成 羧酸 单晶X-射线衍射 分子间氢键 乙酯 |
Synthesis and Crystal Structure of Ethyl 1-(2-bromoethyl)-3-(4-meth-oxyphenyl)-1H-pyrazole-5-carboxylate |
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| WANG Yia,SHAO Huab,XU Wei-Renb WANG Jian-Wu. Synthesis and Crystal Structure of Ethyl 1-(2-bromoethyl)-3-(4-meth-oxyphenyl)-1H-pyrazole-5-carboxylate[J]. Chinese Journal of Structural Chemistry, 2012, 31(1): 110-114 |
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| Authors: | WANG Yia SHAO Huab XU Wei-Renb WANG Jian-Wu |
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| Affiliation: | School of Chemistry and Chemical Engineering,Shandong University;Tianjin Key Laboratory of Molecular Design and Drug Discovery,Tianjin Institute of Pharmaceutical Research; |
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| Abstract: | The title compound ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate 1 has been synthesized and structurally characterized by single-crystal X-ray diffraction.The crystal is of monoclinic(C15H17BrN2O3,Mr = 353.22),space group C21 with a = 24.691(7),b = 6.7678(17),c = 17.884(5) ,β = 97.184(5)o,V = 2965.1(13) 3,Z = 8,Dc = 1.583 g.cm-3,F(000) = 1440,μ = 2.784 mm-1,the final R = 0.0260 and wR = 0.0596 for 2684 observed reflections with I > 2σ(I).All the carbon atoms in the molecule are nearly coplanar except C(15),with a large conjugated system among the carbonyl group,pyrazole ring and the benzene ring.Three non-classical intermolecular hydrogen bonds help to stabilize the crystal lattice.The regioselectivity was rationalized based on the coordination of potassium ion with the N-anion and the carbonyl oxygen atom. |
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| Keywords: | synthesis crystal structure pyrazole alkylation regioselectivity |
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