STRUCTURE OF N-(2,6-DIMETHYLPHENYL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE AND MOLECULAR-ORBITAL STUDY OF C-H...O BONDED DIMERS

被引：2
|
作者：
JAULMES, S
DUGUE, J
AGAFONOV, V
CEOLIN, R
CENSE, JM
LEPAGE, F
机构：
[1] FAC PHARM,CHIM PHYS LAB,F-37042 TOURS,FRANCE
[2] ENSCP,INFORMAT APPL CHIM LAB,F-75231 PARIS 05,FRANCE
来源：
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS | 1993年 / 49卷
关键词：
D O I：
10.1107/S0108270192011338
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The molecular structure of the title compound comprises two nearly orthogonal planar systems. The main feature of the crystalline structure is the existence of C-H...O interactions linking two molecules about the centers of inversion. From crystallographic data, charges and interaction enthalpy are calculated for the monomer and the dimer by means of the AM1 (Austin model 1) semi-empirical method. A substantial stabilization of the molecular structure through dimer formation is observed.
引用
收藏
页码：1007 / 1011
页数：5
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