Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 12 (December 2012)


organic compounds



tk5165 scheme

Acta Cryst. (2012). E68, o3297    [ doi:10.1107/S1600536812044868 ]

1-Benzyl-1H-benzotriazole 3-oxide monohydrate

P. Selvarathy Grace, S. R. Jebas, B. Ravindran Durai Nayagam and D. Schollmeyer

Abstract: In the title hydrate, C13H11N3O·H2O, the benzotriazole ring system is planar (r.m.s. deviation = 0.007 Å) and is almost orthogonal to the phenyl ring to which it is linked by a methylene group, forming a dihedral angle of 81.87 (15)°. In the crystal, molecules are linked into chains along [001] by O-H...O hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C-H...O, C-H...[pi] and [pi]-[pi] [centroid-centroid distance between the five- and six-membered rings of the benzotriazole ring system = 3.595 (3) Å] interactions.


htmldisplay filedownload file

Hyper-Text Markup Language (HTML) file
[ doi:10.1107/S1600536812044868/tk5165sup0.html ]
Supplementary materials


cmldisplay filedownload file

Chemical Markup Language (CML) file (4.8 kbytes)
[ doi:10.1107/S1600536812044868/tk5165Isup3.cml ]
Supplementary material


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster