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| Synthesis and Crystal Structure of 3-（4-Chlorophenyl）-8-cyano-2-（di-isopropylamino）-5-methyl-7-（methylthio）-pyrido[4,3-d]pyrimidine-4（3H）-one | |
| 引用本文： | 任青云,贺红武,顾玉成.Synthesis and Crystal Structure of 3-（4-Chlorophenyl）-8-cyano-2-（di-isopropylamino）-5-methyl-7-（methylthio）-pyrido[4,3-d]pyrimidine-4（3H）-one[J].结构化学,2011,30(1):12-16. |
| 作者姓名： | 任青云 贺红武 顾玉成 |
| 作者单位： | Key Laboratory of Pesticide & Chemical Biology of Ministry of Education;Central China Normal University;Key Laboratory of Biopesticide & Chemical Biology of Ministry of Education;College of Plant Protection;Fujian Agriculture and Forestry University;Syngenta Jealott's Hill International Research Centre; |
| 基金项目： | supported by the National Key Project for Basic Research (2010CB126100); National Natural Science Foundation of China (20772042); Syngenta Ltd in UK and supported in part by the PCSIRT (No.IRT0953) |
| 摘 要： | The crystal structure of the new title compound 3-(4-chlorophenyl)-8-cyano-2-(di-iso-propylamino)-5-methyl-7-(methylthio)-pyrido4,3-d]pyrimidine-4(3H)-one(C22H24ClN5OS,Mr = 441.97)has been determined by single-crystal X-ray diffraction. The crystal is of orthorhombic,space group Pna21 with a = 7.6721(5),b = 18.9370(11),c = 15.6260(9),V = 2270.2(2)3,Z = 4,Dc = 1.293 g/cm3,F(000)= 928,μ = 0.283 mm-1,MoKa radiation(λ = 0.71073 ),R = 0.0494 and wR = 0.1062 for 3278 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that all ring atoms in the py-ridopyrimidinone moiety are almost coplanar. Intramolecular C(20)-H(20)···N(4),C(19)-H(19A)···N(3),C(18)-H(18C)···N(3)and C(16)-H(16B)···O(5)hydrogen bonds together with weak C···π interactions are found in the structure. |
| 关 键 词： | 晶体结构 氯苯基 甲硫基 氰基 吡啶 小时 嘧啶 射线衍射分析 |
Synthesis and Crystal Structure of 3-(4-Chlorophenyl)-8-cyano-2-(di-isopropylamino)-5- methyl-7-(methylthio)-pyrido[4,3-d]pyrimidine-4(3H)-one |
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| REN Qing-Yun,HE Hong-Wu,GU Yu-Cheng.Synthesis and Crystal Structure of 3-(4-Chlorophenyl)-8-cyano-2-(di-isopropylamino)-5- methyl-7-(methylthio)-pyrido[4,3-d]pyrimidine-4(3H)-one[J].Chinese Journal of Structural Chemistry,2011,30(1):12-16. | |
| Authors: | REN Qing-Yun HE Hong-Wu GU Yu-Cheng |
| Institution: | 1. Key Laboratory of Pesticide & Chemical Biology of Ministry of Education, Central China Normal University, Wuhan 430079, China;Key Laboratory of Biopesticide & Chemical Biology of Ministry of Education, College of Plant Protection, Fujian Agriculture and Forestry University, Fuzhou 350002, China 2. Key Laboratory of Pesticide & Chemical Biology of Ministry of Education, Central China Normal University, Wuhan 430079, China 3. Key Laboratory of Pesticide & Chemical Biology of Ministry of Education, Central China Normal University, Wuhan 430079, China;Syngenta Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom |
| Abstract: | The crystal structure of the new title compound 3-(4-chlorophenyl)-8-eyano-2-(di-iso- propylamino)-5-methyl-7-(methylthio)-pyrido4,3-d]pyrimidine-4(3H)-one (C22H24CIN5OS, Mγ=441.97)has been determined by single-crystal X-ray diffraction.The crystal is of orthorhombic, space group Pna21 with a=7.6721(5), b=18.9370(11), c=15.6260(9) (A), V=2270.2(2) (A)3, Z=4, Dc=1.293 g/cm3,F(000)=928,μ=0.283 mm-1, MoKa radiation (λ=0.71073 A), R=0.0494 and wR=0.1062 for 3278 observed reflections with I＞20(I). X-ray diffraction analysis reveals that all ring atoms in the pyare found in the pyridopyrimidinone moiety are almost coplanar. Intramolecular C(20)-H(20)…N(4), C(19)-H(19A)…N(3), C(18)-H(18C)…N(3) and C(16)-H(16B)…O(5) hydrogen bonds together with weak C…π interactions are found in the structure. |
| Keywords: | crystal structure pyrido[4 3-d]pyrimidine-4(3H)-one synthesis fungicidal activities |
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