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
相关论文
共 50 条
  • [31] Synthesis of 1,3-Bis(2,6-dimethylphenyl)-2-tetrahydroimidazol(C5H5N)2(Cl)2Ru=CHPh
    Bai, Chen-Xi
    Zhang, Wen-Zhen
    He, Ren
    CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2006, 26 (12) : 1700 - 1703
  • [32] 2-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy}-N-(2,6-dimethylphenyl) acetamide
    Ding, Wei-Lin
    Xing, Zhi-Tao
    Liu, Zhi-Qian
    Wang, Hai-Bo
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2006, 62 : O4746 - O4747
  • [33] Crystal structure of catena-poly-[(μ2-2-(2-((2,6-dimethylphenyl) amino) phenyl) acetato-κ2O:O′) (μ2-2-(2-((2,6-dimethylphenyl)amino)phenyl) acetate-κ3O, O′:O′) cadmium(II)], C28H20N2Cl4O4Cd
    Li, Shi-Hui
    Zhao, Yan
    Zhang, Li
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2016, 231 (04): : 1009 - 1011
  • [34] N-(2,6-dimethylphenyl)-2-{2-[3-(3-methoxy-phenyl)1,2,4-oxadiazol-5-yl] phenoxy}acetamide
    Ding, Wei-Lin
    Tan, Shu-Bo
    Xing, Zhi-Tao
    Wang, Pin-Liang
    Wang, Hai-Bo
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2006, 62 : O5574 - O5575
  • [35] STRUCTURE AND STABILITY OF VARIOUS (C2,H5,GE)+ IONS - AN ABINITIO MOLECULAR-ORBITAL STUDY
    ANTONIOTTI, P
    BENZI, P
    GRANDINETTI, F
    VOLPE, P
    JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (19): : 4945 - 4950
  • [36] N-(2,6-dimethylphenyl)-2-{2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy}acetamide
    Xing, Zhi-Tao
    Wang, Hai-Bo
    Yin, Jun
    Ding, Wei-Lin
    Wang, Pin-Liang
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2007, 63 : O2062 - O2063
  • [37] Hydrogen bonded dimers in the crystal structure of 2-chloro-N-((3,5-dimethylphenyl)carbamoyl)-nicotinamide, C30H28Cl2N6O4
    Wang, Yi-Ning
    Min, Li-Jing
    Han, Liang
    Liu, Xing-Hai
    Sun, Guo-Xiang
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2023, 238 (02): : 227 - 229
  • [38] N-(2,6-dimethylphenyl)-2-(2-{3-[4(methylsulfonyl)phenyl]-1,2,4-oxadiazol5-yl}phenoxy)acetamide
    Wang, Hai-Bo
    Yin, Jun
    Xing, Zhi-Tao
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2007, 63 : O3668 - U1759
  • [39] A MOLECULAR-ORBITAL STUDY OF [H2O]N[(CH3)3N]MH+ CLUSTER IONS
    DEAKYNE, CA
    BROWN, KK
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 205 : 145 - PHYS
  • [40] STUDIES OF SYSTEMIC ACYLANILIDE FUNGICIDES .1. CRYSTAL-STRUCTURE AND MOLECULAR-CONFORMATION OF DL-METHYL-N-(2,6-DIMETHYLPHENYL)-N-(2-METHOXYACETYL) ALANINATE
    BART, JCJ
    SCORDAMAGLIA, R
    CALCATERRA, M
    JOURNAL OF CRYSTALLOGRAPHIC AND SPECTROSCOPIC RESEARCH, 1985, 15 (01): : 61 - 71
12345