物理化学学报 >> 1985, Vol. 1 >> Issue (03): 207-210.doi: 10.3866/PKU.WHXB19850302

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5-甲基-5-对氟苯甲酰丙基巴比吐酸及5-乙基-5-对氟苯甲酰丙基巴比吐酸的晶体及分子结构

徐筱杰; 金声; 韩玉真; 唐有祺   

  1. 北京大学化学系
  • 收稿日期:1985-01-04 修回日期:1985-02-20 发布日期:1985-06-15

THE MOLECULAR AND CRYSTAL STRUCTURES OF 5-METHYL-5-P-FLUOROBENZOYLPROPYLBARBITURIC ACID AND 5-ETHYL-5-P-FLUOROBENZOYLPROPYL-BARBITURIC ACID

Xu Xiaojie; Jin Sheng; Han Yuzhen; Tang Youqi   

  1. Department of Chemistry; Peking University
  • Received:1985-01-04 Revised:1985-02-20 Published:1985-06-15

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Abstract: The three dimensional X-ray data were collected by Nicolet R3 four circle diffractometer. Compound(Ⅰ)crystallized in monoclinic crystal system and space group P 21/n with a=1.1464(4) nm, b=0.6285(2) nm, c=2.1175(8) nm, β=111.06°(5), V=1.4236 nm, z=4. Compound (Ⅱ) crystallized in triclinic crystal system and space group P 1 with a=0.8129(3) nm, b=1.0371(2) nm, c=1.0762(3) nm, a=64.86°(2), β=83.97°(2), γ=80.43°(2), V=0.8094 nm, Z=2.
The crystal structures were solved by direct method and refined by block matrix least square program. The final R factors are 0.039 for compound (Ⅰ) and 0.052 for compound (Ⅱ). The CNDO/2 calculations were applied for both compounds.
The compound (Ⅱ) was given evidence of the tranquil activity and low toxicity in mice.