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Crystal Research and Technology |
Cryst. Res. Technol. 39,
821 (2004) - Abstract -
Crystal structure of 2,6-diphenyl azabicyclo [3.3.1] nonan-9-one thiosemicarbazone
N. Sampath, S. M. Malathy Sony, M. N. Ponnuswamy, and M. Nethaji*
Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai – 600 025, India
*Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore- 560 012, India
| Keywords | crystal structure, conformation, hydrogen bonding, packing motif |
| PACS | 61.66.Hq |
| DOI | 10.1002/crat.200310260 |
The title compound (C21H24N4S, CCDC 206345) crystallizes in triclinic space group P-1 with cell parameters a =12.557(2) Å, b = 12.743(2) Å, c = 13.703(2) Å, α=90.005(3)°, β= 113.663(3)°, γ= 106.756(3)°, V= 1906.2(5) Å3, Z= 4, Dcal =1.270 Mg/m3 at T =293K. The structure was solved by direct methods and refined by full-matrix least-squares procedures to a final R1= 0.0573and wR2 = 0.1364 using 8192 observed reflections. The piperidine and cyclohexane rings adopt chair conformation. The planar phenyl rings are the equatorial substituents of the piperidine ring. The molecules in the unit cell are stabilized by N-H…N, N-H…S and C-H… π intra and intermolecular hydrogen bond networks in addition to van der Waals forces.
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