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Synthesis, Crystal Structure and Bioactivities of 1-(4-Chlorophenyl)-3- [ 5-(pyrid-4-yl)- 1,3,4-thiadiazol-2-yl] urea
作者单位:SONG Xin-Jian(Key Laboratory of Biological Resources Protection and Utilization of Hubei Province, Hubei Institute for Nationalities, Enshi 445000, China;School of Chemical and Environmental Engineering, Hubei Institute for Nationalities, Enshi 445000, China) ;LIU Xin-Ping(Key Laboratory of Biological Resources Protection and Utilization of Hubei Province, Hubei Institute for Nationalities, Enshi 445000, China) ;TAN Xiao-Hong(School of Chemical and Environmental Engineering, Hubei Institute for Nationalities, Enshi 445000, China) ;WANG Yan-Gang(College of Chemistry, Central China Normal University, Wuhan 430079, China) ;
摘    要:The title compound 1-(4-chlorophenyl)-3-[5-(pyrid-4-yl)-1,3,4-thiadiazol-2-yl]urea (C14H10ClN5OS, Mr = 331.79) has been synthesized by the reaction of 2-amino-5-(pyrid-4-yl)- 1,3,4-thiadiazole with 4-chlorobenzoyl azide, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic system, space group P with a = 5.8550(8), b = 7.5668(10), c = 16.416(2) , α = 78.364(2), β = 81.204(2), γ = 84.749(2)°, V = 702.58(16) 3, Z = 2, Dc = 1.568 g/cm3, μ = 0.429 mm-1, F(000) = 340, the final R = 0.0442 and wR = 0.1092 for 2001 observed reflections (I > 2σ(I)). X-ray diffraction analysis reveals that the title molecule is nearly planar. In the crystal structure, the molecules are linked by strong intermolecular N-H…N hydrogen bonds together with weak nonclassical intermolecular (C-H…Y, Y = N, O and Cl) hydrogen bonds and stacked through π-π interactions. The preliminary bioassay shows that the title compound exhibits good fungicidal activities against Rhizoctonia solani, Botrytis cinerea and Dothiorella gregaria.

关 键 词:1,3,4-噻二唑-2-脲  合成  晶体结构  生物活性

Synthesis, Crystal Structure and Bioactivities of 1-(4-Chlorophenyl)-3-[5-(pyrid-4-yl)- 1,3,4-thiadiazol-2-yl]urea
SONG Xin-Jian,LIU Xin-Ping,TAN Xiao-Hong,WANG Yan-Gang. Synthesis, Crystal Structure and Bioactivities of 1-(4-Chlorophenyl)-3-[5-(pyrid-4-yl)- 1,3,4-thiadiazol-2-yl]urea[J]. Chinese Journal of Structural Chemistry, 2007, 26(4): 467-471
Authors:SONG Xin-Jian  LIU Xin-Ping  TAN Xiao-Hong  WANG Yan-Gang
Affiliation:1. Key Laboratory of Biological Resources Protection and Utilization of Hubei Province, Hubei Institute for Nationalities, Enshi 445000, China;School of Chemical and Environmental Engineering, Hubei Institute for Nationalities, Enshi 445000, China
2. Key Laboratory of Biological Resources Protection and Utilization of Hubei Province, Hubei Institute for Nationalities, Enshi 445000, China
3. School of Chemical and Environmental Engineering, Hubei Institute for Nationalities, Enshi 445000, China
4. College of Chemistry, Central China Normal University, Wuhan 430079, China
Abstract:The title compound 1-(4-chlorophenyl)-3-[5-(pyrid-4-yl)-1,3,4-thiadiazol-2-yl]urea (C14H10ClN5OS, Mr=331.79) has been synthesized by the reaction of 2-amino-5-(pyrid-4-yl)- 1,3,4-thiadiazole with 4-chlorobenzoyl azide, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic system, space group P(1) with a=5.8550(8), b=7.5668(10), c=16.416(2) (A), α= 78.364(2), βγ=81.204(2)°, V= 84.749(2)°, V=702.58(16) (A)3, Z=2, Dc=1.568 g/cm3, μ=0.429 mm-1, F(000)=340, the final R=0.0442 and Wr=0.1092 for 2001 observed reflections (Ⅰ > 2σ(Ⅰ)). X-ray diffraction analysis reveals that the title molecule is nearly planar. In the crystal structure, the molecules are linked by strong intermolecular N-H…N hydrogen bonds together with weak nonclassical intermolecular (C-H…Y, Y=N, O and Cl) hydrogen bonds and stacked through π-π interactions. The preliminary bioassay shows that the title compound exhibits good fungicidal activities against Rhizoctonia solani, Botrytis cinerea and Dothiorella gregaria.
Keywords:1,3,4-thiadiazole,urea,synthesis,crystal structure,bioactivities  Synthesis  Bioactivities  Structure  Crystal  Botrytis  cinerea  Dothiorella gregaria  bioassay  good  fungicidal activities  Rhizoctonia solani  interactions  hydrogen bonds  weak  nonclassical  linked  strong  analysis  molecule  nearly
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