3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-2-yl)methyl]benzonitrile

被引:0
作者
Sattar, Nazia [1 ]
Siddiqui, Hamid Latif [1 ]
Hussain, Tanvir [1 ]
Aslam, Sana [1 ]
Parvez, Masood [2 ]
机构
[1] Univ Punjab, Inst Chem, Lahore 54590, Pakistan
[2] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
来源
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE | 2012年 / 68卷
关键词
Data-to-parameter ratio = 16.3; Mean σ(C-C) = 0.006 Å; R factor = 0.079; Single-crystal X-ray study; T = 173 K; wR factor = 0.164;
D O I
10.1107/S1600536811052706
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
There are two independent molecules in the asymmetric unit of the title compound, C23H17N2O4S, with significant differences in their conformations, e. g. the benzene rings of the benzothiazine and benzonitrile units are inclined at 28.19 (10) and 17.89 (7)degrees in the two molecules, with the centroids of the rings separated by 3.975 (2) and 3.637 (2) angstrom, respectively. Moreover, the N-C-C-C torsion angles involving the benzoyl group are 14.3 (5) and 8.2 (5)degrees in the two molecules, showing different degrees of rotation of this group. In both molecules, the heterocyclic thiazine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427 (6) and 0.365 (6) angstrom, respectively, in one molecule and by 0.356 (6) and 0.432 (6) angstrom, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by intermolecular C-H center dot center dot center dot O hydrogen bonds and further consolidated by intramolecular O-H center dot center dot center dot O hydrogen bonds.
引用
收藏
页码:O91 / U166
页数:17
相关论文
共 8 条
  • [1] Anti-oxidant and anti-bacterial activities of novel N′-arylmethylidene-2-(3, 4-dimethyl-5, 5-dioxidopyrazolo[4,3-c][1,2]benzothiazin-2(4H)-yl) acetohydrazides
    Ahmad, Matloob
    Siddiqui, Hamid Latif
    Zia-ur-Rehman, Muhammad
    Parvez, Masood
    [J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2010, 45 (02) : 698 - 704
  • [2] Outlier treatment in data merging
    Blessing, RH
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1997, 30 : 421 - 426
  • [3] Farrugia L.J., 1997, J. Appl. Crystallogr., V30, P565, DOI [10.1107/S0021889897003117, DOI 10.1107/S0021889897003117]
  • [4] Hooft R. W. W., 1998, COLLECT
  • [5] Mercury CSD 2.0 -: new features for the visualization and investigation of crystal structures
    Macrae, Clare F.
    Bruno, Ian J.
    Chisholm, James A.
    Edgington, Paul R.
    McCabe, Patrick
    Pidcock, Elna
    Rodriguez-Monge, Lucia
    Taylor, Robin
    van de Streek, Jacco
    Wood, Peter A.
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 : 466 - 470
  • [6] Processing of X-ray diffraction data collected in oscillation mode
    Otwinowski, Z
    Minor, W
    [J]. MACROMOLECULAR CRYSTALLOGRAPHY, PT A, 1997, 276 : 307 - 326
  • [7] A short history of SHELX
    Sheldrick, George M.
    [J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2008, 64 : 112 - 122
  • [8] N-(X-chlorophenyl)-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide (with X=2 and 4)
    Siddiqui, Waseeq Ahmad
    Ahmad, Saeed
    Tariq, Muhammad Ilyas
    Siddiqui, Hamid Latif
    Parvez, Masood
    [J]. ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2008, 64 (o4-o6): : O4 - O6