Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (1): 32-37. Previous Articles     Next Articles

Original Articles

N-二茂铁甲酰基-N'-对乙酰基苯基硫脲的晶体及分子结构

王积涛;袁耀锋;许育明;张蕴文;王如骥;王宏根   

  1. 南开大学化学系;南开大学中心实验室
  • 发布日期:1996-01-15

Studies on intramolecular hydrogen bond of N-ferrocenoyl-N'-4- acetyl phenyl thiourea

WANG JITAO;YUAN YAOFENG;XU YUMING;ZHANG YUNWEN;WANG RUJI;WANG HONGGEN   

  • Published:1996-01-15

Synthesis and crystal structure of title molecule is reported here. The crystal belongs to monoclinic, space group P2~1/α with unit cell arameters of α=0.9771(2), b=1.6752(6), c=1.1552(3)nm, β=109.23(2)°, V=1.785(2)nm^3, M~γ=406.21, Z=4, D~x=1.42g/cm^3. The final refinement converges with R=0.047 and R~ω=0.051 for 1603 observed independent reflections. In this crystal, there is an intramolecular hydrogen bond between the amino and carbonyl group of N'H-C(S)-NH-C(O), which forms a planar six-membered ring and is parallel to the Cp ring of ferrocene moiety. The proton on N'H (between phenyl and thiocarbonyl) gives δ 12.8 at lower field due to the intramolecular deshielding effect and that of NH (between the carbonyl and thiocarbonyl) δ 8.5 at high field.

Key words: CRYSTAL STRUCTURE, MOLECULAR STRUCTURE, CHEMICAL SHIFT, ACETYL GROUP, FORMYL, INTRAMOLECULAR HYDROGEN BOND

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