Crystal and molecular structure of augustamine |
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| Authors: | Balawant S. Joshi S. William Pelletier A. A. Ali Elizabeth M. Holt J. Phillip Bowen Tedman Ehlers |
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| Affiliation: | (1) Institute for Natural Products Research, The University of Georgia, Athens, Georgia, 30602-2556;(2) Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma, 74078;(3) Computational Center for Molecular Structure and Design, Department of Chemistry, The University of Georgia, Athens, Georgia, 30602-2556 |
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| Abstract: | The crystal and molecular structure of augustamine (1), C17H19NO4 an amaryllidaceae alkaloid of the tazettine group has been determined by direct methods from single crystal x-ray diffractometer data and refined by full-matrix least squares. The alkaloid (1) crystallizes in the space group P212121, with cell parameters: a = 7.833(8) b = 11.08(2) å, c = 16.69(6) Å, Z = 4, Dc = 1.381 g/cm–3, R = 7.6% for 1115 observed reflections. The molecule, having a hexacyclic ring system, is very rigid with the ring B in a chair conformation. Molecular mechanics calculations have been made using MM3(2000) force field. |
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| Keywords: | alkaloid tazettine type amaryllidaceae crystal structure molecular mechanics |
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