Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate

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

• Festschrift in Honor of Professor Gordon McKay on occasion of his retirement • Previous Articles

Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate

ZHOU Kun¹, LI Jun², LUO Jianhong², JIN Yang²

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:2012-08-17 Published:2012-06-28
Supported by:
Supported by Open Fund of Mineral Resources Chemistry Key Laboratory of Scihuan Higher Education Institutions

Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate

周堃¹, 李军², 罗建洪², 金央²

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

通讯作者: LI Jun, E-mail: lijun@scu.edu.cn
基金资助:
Supported by Open Fund of Mineral Resources Chemistry Key Laboratory of Scihuan Higher Education Institutions

Abstract

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.

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Key words: rifapentine, crystal structure, morphology, crystallization

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

ZHOU Kun, LI Jun, LUO Jianhong, JIN Yang. Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate[J]. , 2012, 20(3): 602-607.

周堃, 李军, 罗建洪, 金央. Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate[J]. , 2012, 20(3): 602-607.

References

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Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate

Crystal Growth,Structure and Morphology of Rifapentine Methanol Solvate

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