X-ray structure investigation of two polymorphic modifications of 1-acetyl-3-(4-nitrophenyl)-5-(2鈥?furyl)pyrazoline
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- 作者：K. Yu. Suponitskii (1) lukul@xrlab.ineos.ac.ru
D. V. Gusev (1)
L. N. Kuleshova (1)
M. Yu. Antipin (1) - 刊名：Crystallography Reports
- 出版时间：July 2002
- 出版年：2002
- 期刊代码：pc953_1063-7745
- 类别：ph
- 卷：47
- 期：4
- 页码：610-615
- 数据来源：sp
摘要
Two polymorphic modifications of 1-acetyl-3-(4-nitrophenyl)-5-(2′-furyl)pyrazoline (I) are investigated by X-ray diffraction with the purpose of analyzing the factors responsible for the formation of crystal structures of the optical nonlinear organic compounds. Both modifications crystallize simultaneously upon slow evaporation of a solution of compound I in an isopropanol-acetonitrile (3: 1) mixture. It is found that the molecular geometry of the polymorphic modifications is characterized by the rotation of the furan substituent with respect to the plane of the pyrazoline ring. The molecular hyperpolarizabilities (β) of both conformers are calculated.