rac-Ethyl4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate

被引:0
作者
Li, Yong-Qiang [1 ]
Ju, Zhi-Yu [2 ]
机构
[1] Nankai Univ, Inst Elemento Organ Chem, State Key Lab Elemento Organ Chem, Tianjin 300071, Peoples R China
[2] Xuchang Univ, Coll Chem & Chem Engn, Xuchang, Henan 461000, Peoples R China
来源
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2012年 / 68卷
关键词
data-to-parameter ratio = 19.0; mean ̄(C-C) = 0.002 Å; R factor = 0.033; single-crystal X-ray study; T = 113 K; wR factor = 0.080;
D O I
10.1107/S1600536812041013
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
In the title compound, C17H21F3N2O6S, the hexahydropyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the ethoxycarbonyl group has an r.m.s. deviation of 0.0427 angstrom and forms a dihedral angle of 66.41 (5)degrees with the benzene ring. The molecular conformation is stabilized by an intramolecular hydroxyl O-H center dot center dot center dot O-carboxyl hydrogen bond, generating an S(6) ring. In the crystal, pairs of N-H center dot center dot center dot S and N-H center dot center dot center dot O hydrogen bonds give rise to the formation of twodimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R-2(2)(8) and R-2(2)(16), respectively.
引用
收藏
页码:O3092 / +
页数:10
相关论文
共 12 条
  • [1] PATTERNS IN HYDROGEN BONDING - FUNCTIONALITY AND GRAPH SET ANALYSIS IN CRYSTALS
    BERNSTEIN, J
    DAVIS, RE
    SHIMONI, L
    CHANG, NL
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1995, 34 (15) : 1555 - 1573
  • [2] Biginelli P., 1893, GAZZ CHIM ITAL, V23, P360
  • [3] Identification of the protein binding region of S-trityl-L-cysteine, a new potent inhibitor of the mitotic kinesin Eg5
    Brier, S
    Lemaire, D
    DeBonis, S
    Forest, E
    Kozielski, F
    [J]. BIOCHEMISTRY, 2004, 43 (41) : 13072 - 13082
  • [4] Monastrol inhibition of the mitotic kinesin Eg5
    Cochran, JC
    Gatial, JE
    Kapoor, TM
    Gilbert, SP
    [J]. JOURNAL OF BIOLOGICAL CHEMISTRY, 2005, 280 (13) : 12658 - 12667
  • [5] Hermann B., 2003, US Patent, Patent No. [2003 176 284, 2003176284]
  • [6] Jacobson R., 1998, COMMUNICATION
  • [7] Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-4-trifluoromethyl-1,3-diazinane-5-carboxylate monohydrate
    Li, Gong-Chun
    Wu, Chang-Zeng
    Guo, Li-Li
    Yang, Feng-Ling
    [J]. ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2011, 67 : O1704 - U846
  • [8] Moran M. M., 2007, Patent No. 2007073505
  • [9] *RIG MSC, 2009, CRYSTALCLEAR CRYSTAL
  • [10] A short history of SHELX
    Sheldrick, George M.
    [J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2008, 64 : 112 - 122