物理化学学报 >> 1987, Vol. 3 >> Issue (01): 74-78.doi: 10.3866/PKU.WHXB19870113

研究简报 上一篇    下一篇

1-(4级苯氧基)-3,3-二甲基-1-(1,2,4-三氮唑-1基)-丁醉2右旋A体的晶体结构和绝对构型

窦士琦; 姚家星; 李正名; 董丽雯   

  1. 中国科学院生物物理研究所, 北京; 中国科学院物理研究所, 北京; 南开大学元素有机化学研究所, 天津
  • 收稿日期:1900-01-01 修回日期:1900-01-01 发布日期:1987-02-15

THE CRYSTAL STRUCTURE AND ABSOLUTE CONFIGURATION OF (+)-1-(4-CHLOROPHENOXY)-3,3-DIMETHYL-1-(1,2,4-TRIAZOL-1-YL)-2-BUTANOL OF DIASTERCOISOMER A

Dou Shiqi;Yao Jia Xing;Li Zhengming; Dong Liwen   

  1. Institute of Biophysics; Academia Sinica; Beijing
    Institnte of Physics; Beijing
    Institute of Elemento-Organis Chemistry; Nankai University
  • Received:1900-01-01 Revised:1900-01-01 Published:1987-02-15

摘要:

Abstract: The crystal of (+)-A Triadimenol (baytan) belongs to monoclinic system with space group C_2~2-P2_1 and cell parameters a=1.0543(1) nm, b=0.8202(1) nm, c=0.9778(1) nm, β=113.048(7)°. There are two molecules in each unit cell, Z=2. The X-ray diffraction data were collected on PW-1100 four-circle diffractometer, with CuKα radition. The number of independent diffraction data amounts to 1610, of which 1524 are observable reflections. The crystal structure has been determined by direct method (RANTAN) and refined by full-matrix least-square method to R=0.065. The absolute configuration has been assigned by direct measurement of 18 enantiomer sensitive Bijvoet reflection pairs. X-ray structure analysis shows that absolute configuration of (+)-A triadimenol is 1R, 2S, the triazole ring has an aromatic property.