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Citation: Xu Xiaojie, Jin Sheng, Han Yuzhen, Tang Youqi. THE MOLECULAR AND CRYSTAL STRUCTURES OF 5-METHYL-5-P-FLUOROBENZOYLPROPYLBARBITURIC ACID AND 5-ETHYL-5-P-FLUOROBENZOYLPROPYL-BARBITURIC ACID[J]. Acta Physico-Chimica Sinica, ;1985, 1(03): 207-210. doi: 10.3866/PKU.WHXB19850302 shu

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

1.
Department of Chemistry; Peking University

Received Date: 4 January 1985
Available Online: 15 June 1985

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.
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