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| Synthesis and Crystal Structure of 1-（4-Fluorophenyl）-2-hexylthiobenzo[4,5]-furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5（1H）-one | |
| 引用本文： | 胡扬根,杜士明,李清,丁明武.Synthesis and Crystal Structure of 1-（4-Fluorophenyl）-2-hexylthiobenzo[4,5]-furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5（1H）-one[J].结构化学,2011,30(1):75-78. |
| 作者姓名： | 胡扬根 杜士明 李清 丁明武 |
| 作者单位： | Institute;Medicinal;Chemistry;Hubei;University;Medicine;Department;Pharmacy;Taihe;Hospital;Anesthesiology;Laboratory;Pesticide;Chemical;Biology;Ministry;Education;College;Central;China;Normal; |
| 基金项目： | Supported by the Natural Science Foundation of Hubei Province (2006ABB016); Key Science Research Project of Hubei Provincial Department of Education (No.D200724001); the Science Research Project of Yunyang Medical College (No.2008CXG01) |
| 摘 要： | The crystal structure of the title compound 1-(4-fluorophenyl) -2-hexylthio-benzo 4,5]furo3,2-d]-1,2,4-triazolo1,5-a]pyrimidin-5(1H) -one(C23H21FN4O2S,Mr = 436.5) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic,space group P21/n with a = 13.9854(3) ,b = 17.2678(4) ,c = 18.1828(5) ,β = 99.364(2) °,V = 4332.58(18) 3,Z = 4,Dc = 1.338,F(000) =1824,μ = 0.185 mm-1,MoKa radiation(λ = 0.71073) ,R = 0.0538 and wR = 0.1162 for 4728 observed reflections with I > 2σ(I) . X-ray diffraction analysis reveals the fused rings of benzo4,5]furo3,2-d]-1,2,4-triazolo1,5-a] pyrimidin-5(1H) -one system are nearly coplanar. The crystal packing is mainly stabilized by weak intermolecular C-H···O hydrogen bond and π-π interactions. |
| 关 键 词： | 晶体结构 苯基 呋喃 三唑 嘧啶 小时 射线衍射分析 合成 |
Synthesis and Crystal Structure of 1-(4-Fluorophenyl)-2-hexylthiobenzo[4,5]-furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5(1H)-one |
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| HU Yang-Gen,DU Shi-Ming,LI Qing,DING Ming-Wu.Synthesis and Crystal Structure of 1-(4-Fluorophenyl)-2-hexylthiobenzo[4,5]-furo[3,2-d]-1,2,4-triazolo[1,5-a]pyrimidin-5(1H)-one[J].Chinese Journal of Structural Chemistry,2011,30(1):75-78. | |
| Authors: | HU Yang-Gen DU Shi-Ming LI Qing DING Ming-Wu |
| Institution: | 1. Institute of Medicinal Chemistry, Hubei University of Medicine, Shiyan 442000, China;Department of Pharmacy, Taihe Hospital of Hubei University of Medicine, Shiyan 442000, China 2. Department of Pharmacy, Taihe Hospital of Hubei University of Medicine, Shiyan 442000, China 3. Department of Anesthesiology, Hubei University of Medicine, Shiyan 442000, China 4. Key Laboratory of Pesticide & Chemical Biology, Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, China |
| Abstract: | The crystal structure of the title compound 1-(4-fluorophenyl)-2-hexylthio-benzo 4,5]furo3,2-d]-1,2,4-triazolo1,5-a]pyrimidin-5(1H)-one (C23H21FN4O2S, Mr=436.5) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a=13.9854(3), b=17.2678(4), c=18.1828(5) A, p= 99.364(2)°, F= 4332.58(18) (A)3, Z=4, Dc=1.338, F(000) =1824, μ=0.185 mm-1, MoKa radiation (X=0.71073), R=0.0538 and wR=0.1162 for 4728 observed reflections with I＞ 2a(I). X-ray diffraction analysis reveals the fused rings of benzo4,5]furo3,2-d]-1,2,4-triazolo1,5-a] pyrimidin-5(1H)-one system are nearly coplanar. The crystal packing is mainly stabilized by weak intermolecular C-H-O hydrogen bond and π-π interactions. |
| Keywords: | synthesis crystal structure 1-(4-fluorophenyl)-2-hexylthio-benzo[4 5]furo[3 2-d]-1 2 4-triazolo[1 5-a]pyrimidin-5(1H)-one |
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