Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 10 (October 2013)


organic compounds



sk3507 scheme

Acta Cryst. (2013). C69, 1177-1180    [ doi:10.1107/S0108270113023792 ]

Two seven-membered heterocycles with 1,2-diaza ring N atoms: 3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene and 3,7-bis(2-hydroxyphenyl)-5-phenyl-1,2-diazacyclohepta-1(7),2-diene

Y.-C. Shi and H.-Y. Duan

Abstract: The title compounds, 3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene, C23H20N2, (I), and 3,7-bis(2-hydroxyphenyl)-5-phenyl-1,2-diazacyclohepta-1(7),2-diene, C23H20N2O2, (II), constitute the first structurally characterized examples of seven-membered heterocycles with 1,2-diaza ring N atoms. Compound (I) crystallizes in the space group P\overline{1}, with two independent molecules in the asymmetric unit that differ in the conformation of one of the phenyl rings, while (II) crystallizes in the space group C2/c. The C5N2 ring in each of (I) and (II) adopts a twist-boat conformation. Compound (I) exhibits neither C-H...[pi] interactions nor [pi]-[pi] stacking interactions, whereas (II) shows both intramolecular O-H...N hydrogen bonds and a C-H...[pi] interaction that joins the molecules into an infinite chain in the [010] direction.

Formula: C23H20N2 and C23H20N2O2

Keywords: Seven-membered ring; nitrogen-containing heterocycle; conformational analysis; 1,5-diketone.


hkldisplay filedownload file

Structure factor file (CIF format) (398.3 kbytes)
[ doi:10.1107/S0108270113023792/sk3507Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (158.3 kbytes)
[ doi:10.1107/S0108270113023792/sk3507IIsup3.hkl ]
Contains datablock II


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