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
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