Citation:
ZHAO Hua-Rong, WANG Ling. Synthesis, Crystal Structure and Bioactivity of N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide[J]. Chinese Journal of Structural Chemistry,
2014, 33(2): 284-288.
Synthesis, Crystal Structure and Bioactivity of N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide
摘要:
The compound N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide was synthesized by the reaction of cyclopent-1-enecarbonyl isothiocyanate with phenethylamine in acetone, and its structure was characterized by IR, 1H NMR and X-ray crystal structure determination. The crystal of the title compound belongs to triclinic, space group P1 with a=6.9500(7), b=9.4618(9), c=11.3256(11) Å, α=71.522(9), β=81.830(8), γ=89.237(8)°, Z=2, V=698.80(12) Å3, Dc=1.304 g/cm3, μ=0.225 mm-1, F(000)=292, R=0.0413 and wR=0.1073 for 1996 observed reflections with I>2σ(I). Intramolecular N(2)-H(2)…O(1) interactions as well as intermolecular N(2)-H(2)…O(1), N(1)-H(1)…S(1) and C(12)-H(12)…S(1) hydrogen bonds help to stabilize the crystal structure. X-ray diffraction analysis reveals that the structure of the new compound exhibits a one-dimensional infinite chain-like structure. The cytotoxicity of the compound was investigated by MTT assay. The results show that the compound is toxic to A549 tumor cell.
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关键词:
- synthesis
- / crystal structure
- / X-ray diffraction
- / bioactivity
English
Synthesis, Crystal Structure and Bioactivity of N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide
Abstract:
The compound N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide was synthesized by the reaction of cyclopent-1-enecarbonyl isothiocyanate with phenethylamine in acetone, and its structure was characterized by IR, 1H NMR and X-ray crystal structure determination. The crystal of the title compound belongs to triclinic, space group P1 with a=6.9500(7), b=9.4618(9), c=11.3256(11) Å, α=71.522(9), β=81.830(8), γ=89.237(8)°, Z=2, V=698.80(12) Å3, Dc=1.304 g/cm3, μ=0.225 mm-1, F(000)=292, R=0.0413 and wR=0.1073 for 1996 observed reflections with I>2σ(I). Intramolecular N(2)-H(2)…O(1) interactions as well as intermolecular N(2)-H(2)…O(1), N(1)-H(1)…S(1) and C(12)-H(12)…S(1) hydrogen bonds help to stabilize the crystal structure. X-ray diffraction analysis reveals that the structure of the new compound exhibits a one-dimensional infinite chain-like structure. The cytotoxicity of the compound was investigated by MTT assay. The results show that the compound is toxic to A549 tumor cell.
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Key words:
- synthesis
- / crystal structure
- / X-ray diffraction
- / bioactivity
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