胺草磷系列——晶Ⅰ和晶Ⅱ分子结构和晶体结构测定

胺草磷是一种合成除草剂,其晶体为无色片状,在无水乙醇和甲苯中能得到重新结晶。胺草磷晶Ⅰ和晶Ⅱ是胺草磷系列中的两个样品,均属于单斜晶系,空间群均为P2_{1/c,晶胞参数基本一样,aⅠ=8.575?,bⅠ=26.541?,cⅠ=7.063?,βⅠ=94.744°;aⅡ=8.575?,bⅡ=26.538?,cⅡ=7.073?,βⅡ=93.819°。分子粗结构模型均用直接法获得,并用全矩阵最小二乘法进行修正,最后RⅠ=0.10;RⅡ=0.11。结构中的苯环平面和硝基平面成垂直关系。晶Ⅱ比晶Ⅰ除草效果好。关键词：}

MOLECULAR AND CRYSTAL STRUCTURE OF ANCAOLIA (CRYSTAL Ⅰ AND CRYSTAL Ⅱ)

ANCAOLAN is a weed killer, its series product, the crystal Ⅰ(C₁₁H₁₆N₂O₄ PSCL) and crystal Ⅱ(C₁₂H₁₃P2₁/c. There are four molecules in a unit cell. The crystal parameters are: crystal Ⅰ α=8.575?, b= 26.541 ?, c= 7.063?,β= 94.744°; crystal Ⅱ α= 8.575?, b= 26.538?, c= 7.073?, β= 93.819°. For the crystals Ⅰ and Ⅱ, the three-dimensional intensity data were collected by using PW-1100 four-circle diffractometer and the numbers of independent diffractions are 3123 and 3166 respectively.Their structures were solved by direct method and refined by full matrix least-squares method. Their final .R-factors are 0.10 and 0.11 respectively.The plane of nitro is perpendicular to the plane of benzene ring.The weed killing effect of crystal Ⅱ is better than that of the crystal Ⅰ.
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