Molecular and crystal structure of 2-amino-4-(tricyclo[3.3.1.1.3,7]decyl-1)-6-N-methyl-piperazino-1,3,5-triazine |
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| Authors: | S. J. Hamodrakas A. Hempel N. Camerman F. P. Ottensmeyer P. Tsitsa E. Antoniadou-Vyzas A. Camerman |
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| Affiliation: | (1) Department of Biology, University of Athens, Panepistimiopolis, 15701 Athens, Greece;(2) Department of Medical Biophysics, University of Toronto, M4X 1K9 Toronto, Ontario, Canada;(3) Department of Biochemistry, University of Toronto, M5S 1A8 Toronto, Ontario, Canada;(4) Department of Pharmaceutical Chemistry, University of Athens, Panepistimiopolis, 157 01 Athens, Greece;(5) Departments of Medicine (Neurology) and Pharmacology, University of Washington, 98195 Seattle, Washington |
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| Abstract: | The crystal and molecular structure of the title compound has been determined by X-ray diffraction. The compound crystallizes in the rhombohedral space groupR3 witha=b=c=17.804(9)Å, = = =116.48(2)° andZ=6. The structure was solved by direct methods and a full-matrix least-squares refinement converged to a finalR=0.061 for 1922 unique reflections. The adamantyl moiety is statically disordered in the crystal structure, and adopts two conformations related by the rotation of approximately 60° about the C(4)-C(9) bond. A hydrogen bond between N(7) N(21) arranges molecules into hexamers stacked along the threefold axis and provides for empty hydrophobic channels bounded by the adamantyl groups. |
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