CIESC Journal ›› 2012, Vol. 20 ›› Issue (3): 602-607.

• 香港科技大学化学与生物分子工程系戈登?麦凯教授退休纪念专刊 • 上一篇    

利福喷丁在甲醇溶剂中的晶体生长、结构与形态研究

周堃1, 李军2, 罗建洪2, 金央2   

  1. 1 College of Materials and Chemical Engineering & Chemistry, Chengdu University of Technology, Chengdu 610059, China 2 College of Chemical Engineering, Sichuan University, Chengdu 610065, China
  • 收稿日期:2011-05-11 修回日期:2011-08-20 出版日期:2012-06-28 发布日期:2011-08-20

Crystal growth, structure and morphology of Rifapentine methanol solvate

ZHOU Kun1, LI Jun2, LUO Jian-Hong2, JIN Yang2   

  1. 1 College of Materials and Chemical Engineering & Chemistry, Chengdu University of Technology, Chengdu 610059, China 2 College of Chemical Engineering, Sichuan University, Chengdu 610065, China
  • Received:2011-05-11 Revised:2011-08-20 Online:2012-06-28 Published:2011-08-20

摘要： Rifapentine, an important antibiotic, was crystallized from methanol solvent in the form of its methanol solvate. The crystal structure of rifapentine methanol solvate belongs to monoclinic, space group P21, with the unit cell parameters of a 1.2278(3) nm, b 1.9768(4) nm, c 1.2473(3) nm, Z 2, and β 112.35(3)°. The parallelepiped morphology was also predicted by Materials Studio simulation program. The influence of intermolecular interaction was taken into account in the attachment energy model. The crystal shape fits the calculated morphology well, which was performed on the potential energy minimized model using a generic DREIDING 2.21 force field and developed minimization protocol with derived partial charges.

关键词: rifapentine, crystal structure, morphology, crystallization

Abstract: Rifapentine, an important antibiotic, was crystallized from methanol solvent in the form of its methanol solvate. The crystal structure of rifapentine methanol solvate belongs to monoclinic, space group P21, with the unit cell parameters of a 1.2278(3) nm, b 1.9768(4) nm, c 1.2473(3) nm, Z 2, and β 112.35(3)°. The parallelepiped morphology was also predicted by Materials Studio simulation program. The influence of intermolecular interaction was taken into account in the attachment energy model. The crystal shape fits the calculated morphology well, which was performed on the potential energy minimized model using a generic DREIDING 2.21 force field and developed minimization protocol with derived partial charges.

Key words: rifapentine, crystal structure, morphology, crystallization

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