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
  • [21] STEREOCHEMISTRY OF BISSALICYLALDIMINATOMETAL(II) COMPOUNDS .3. CRYSTAL AND MOLECULAR-STRUCTURE OF ONE FORM OF BIS-[N-(2,6-DIMETHYLPHENYL)SALICYLALDIMINATO]COBALT(II)
    MCKENZIE, ED
    SELVEY, SJ
    NOWELL, IW
    INORGANICA CHIMICA ACTA-ARTICLES AND LETTERS, 1985, 101 (02): : 85 - 91
  • [22] STRUCTURES OF 5-DIMETHYLAMINO-1-[N-(2,6-DIMETHYLPHENYL)BENZIMIDOYL]TETRAZOLE, C18H20N6, AND 7,9-DIMETHYL-5-DIMETHYLAMINO-2-PHENYL-3H-1,3,4-BENZOTRIAZEPINE, C18H20N4
    LINDLEY, PF
    BOYD, GV
    NICOLAOU, GA
    ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1990, 46 : 1693 - 1697
  • [23] NON-EMPIRICAL MOLECULAR-ORBITAL STUDY OF VALENCE TAUTOMERS OF C2H3N
    HOPKINSON, AC
    LIEN, MH
    YATES, K
    CSIZMADIA, IG
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 12 (02) : 355 - 368
  • [24] Pharmacokinetics and metabolism of the novel anticonvulsant agent N-(2,6-dimethylphenyl)-5-methyl-3-isoxazolecarboxamide (D2624) in rats and humans
    Martin, SW
    Bishop, FE
    Kerr, BM
    Moor, M
    Moore, M
    Sheffels, P
    Rashed, M
    Slatter, JG
    BerthonCedille, L
    Lepage, F
    Descombe, JJ
    Picard, M
    Baillie, TA
    Levy, RH
    DRUG METABOLISM AND DISPOSITION, 1997, 25 (01) : 40 - 46
  • [25] AB-INITIO MOLECULAR-ORBITAL STUDY OF THE O+C6H5O REACTION
    LIN, MC
    MEBEL, AM
    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1995, 8 (06) : 407 - 420
  • [26] INSERTION OF 2,6-DIMETHYLPHENYL ISOCYANIDE INTO THE U-N BOND OF [U(ETA-C5H5)3-(NET2)] - CRYSTAL-STRUCTURE OF [U(ETA-C5H5)3(C(NET2)=NC6H3ME2-2,6)]
    ZANELLA, P
    BRIANESE, N
    CASELLATO, U
    OSSOLA, F
    PORCHIA, M
    ROSSETTO, G
    GRAZIANI, R
    JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1987, (08): : 2039 - 2043
  • [27] STRUCTURES OF 2-(2,6-DICHLOROPHENYL)IMINO-3-METHYLPERHYDRO-1,3-THIAZINE, 2-(2,6-DIMETHYLPHENYL)IMINO-3-METHYLPERHYDRO-1,3-THIAZINE AND 2-[N-(2,6-DIMETHYLPHENYL)-N-METHYLAMINO]-4,5-DIHYDRO-6H-1,3-THIAZINE
    ARGAY, G
    KALMAN, A
    KAPOR, A
    RIBAR, B
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1980, 36 (FEB) : 363 - 368
  • [28] Biological properties of two enantiomorphic forms of N-(2,6-dimethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide, a structural analogue of piroxicam
    Shishkina, Svitlana, V
    Ukrainets, Igor, V
    Vashchenko, Olga V.
    Voloshchuk, Natali, I
    Bondarenko, Pavlo S.
    Petrushova, Lidiya A.
    Sim, Galina
    ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2020, 76 (76): : 69 - +
  • [29] Crystal structure of 4-tert-butyl-1-(2,6-dimethylphenyl)-1H-1,2,3-triazole, C14H19N3
    Yerima, Iliya B.
    Zamisa, Sizwe J.
    Bala, Muhammad D.
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2019, 234 (04): : 625 - 627
  • [30] 2-{2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy}-N-(2,6-dimethylphenyl)acetamide
    Ding, Wei-Lin
    Xing, Zhi-Tao
    Liu, Zhi-Qian
    Wang, Pin-Liang
    Wang, Hai-Bo
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2006, 62 : O5280 - O5281
12345