Crystal Research and Technology
Cryst. Res. Technol. 42, 400 (2007) - Abstract -

Synthesis and crystal structure determination of 6,7-dihydro-2-methoxy-4-(substituted)-5h-benzo[6,7]cyclohepta[1,2-b]pyridine-3-carbonitrile

A. M. Moustafa and A. S. Girgis*

Solid State Department, Physics Division, National Research Centre, Dokki, Giza, Egypt
*Chemical Division, National Research Centre, Dokki, Giza, Egypt

Keywords single crystal, structure determination
PACS 61.10.-I, 61.10.Nz, 61.68.+n
DOI 10.1002/crat.200610835

The compounds 6,7-dihydro-2-methoxy-4-(4-methylphenyl)-5H-benzo [6.7]cyclohepta[1,2-b}pyridine-3-carbonitrile (compound IIIa) and 4-(4-chlorophenyl)-6,7-dihydro-2-methoxy-5H-benzo-[6,7] cyclohepta[1,2-b]pyridine-3-carbonitrile (compound IIIb) were synthesized and their structures have been determined from three dimensional X-ray data using direct method and refined by full matrix least squares with anisotropic thermal parameters for non-hydrogen atoms to conventional R(gt) of 0.036 and 0.038 for the two compounds respectively. For compound (IIIa) the crystals are monoclinic, space group Cc, with a=11.2909 (5) Å, b=17.7755(8) Å, c=9.1437(4) Å and β=95.428(3)°, while the crystals of the second compound (IIIb) are triclinic, space group P-1, with a=8.7465(3)Å, b=10.3958(3)Å, c=10.9011(4)Å, α= 108.3870(10)°, β=101.3741(12)°, γ=97.9594(12)°. The molecular structure of the two compounds have nearly the same configuration, where the cyclohepta ring takes the boat shape and the methoxy and the carbonitrile groups are attached at the same position C2 and C8. The difference occurs only at the position C4, where the substituent is methylphenyl for compound (IIIa) and chlorophenyle for the other. The bond lengths, valency angles and the hydrogen bonding were calculated and fully discussed.




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