关键词: 晶体结构, 分子结构, 化学位移, 乙酰基, 甲酰基, 苯基硫脲, 二茂铁衍生物, 分子内氢键, 酰基硫脲

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