CCDC 1062391: Experimental Crystal Structure Determination

Dataset

Description

LUKVAQ : 2-bromo-3-(2-nitro-1-phenylethyl)-1H-indole
Space Group: P21/c, Cell: a 9.7223(7)Å b 10.2804(7)Å c 13.9652(10)Å, α 90.00° β 91.238(2)° γ 90.00°

underpinnig data for "Crystal structures of four indole derivatives as possible cannabinoid allosteric antagonists" J. R. Kerr, L. Trembleau, J. M. D. Storey, J. L. Wardell and W. T. A. Harrison

The crystal structures of four indole derivatives with various substituents at the 2-, 3- and 5-positions of the ring system are described, namely, ethyl 3-(5-chloro-2-phenyl-1H-indol-3-yl)-3-phenyl­propano­ate, C25H22ClNO2, (I), 2-bromo-3-(2-nitro-1-phenyl­eth­yl)-1H-indole, C16H13BrN2O2, (II), 5-meth­oxy-3-(2-nitro-1-phenyl­eth­yl)-2-phenyl-1H-indole, C23H20N2O3, (III), and 5-chloro-3-(2-nitro-1-phenyl­eth­yl)-2-phenyl-1H-indole, C22H17ClN2O2, (IV). The dominant inter­molecular inter­action in each case is an N-H...O hydrogen bond, which generates either chains or inversion dimers. Weak C-H...O, C-H...[pi] and [pi]-[pi] inter­actions occur in these structures but there is no consistent pattern amongst them. Two of these compounds act as modest enhancers of CB1 cannabanoid signalling and two are inactive.
Date made available29 Apr 2015
PublisherCambridge Crystallographic Data Centre
Date of data production2015

Keywords

  • Engineering and Physical Sciences Research Council (EPSRC)

Cite this

Kerr, J. R. (Contributor), Trembleau, L. A. C. (Contributor), Storey, J. M. D. (Contributor), Wardell, J. L. (Contributor), Harrison, W. T. A. (Contributor). (29 Apr 2015): CCDC 1062391: Experimental Crystal Structure Determination, Cambridge Crystallographic Data Centre. 10.5517/cc14nhpz