Molecular structure ofrac-(4R*,4aS*,10aS*)-4-nitro-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4a-ol,an unusual by-product of nitration of a crude 9,10-dihydrophenanthrene |
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| Authors: | Franco Fernández J. López De Lerma Aurea Perales Gonzalo Rodríguez |
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| Affiliation: | (1) Departamento de Química Orgánica, Facultad de Farmacia, Universidad de Santiago, 15706 Santiago de Compostela, Spain;(2) Departamento de Rayos-X, Instituto Rocasolano, C.S.I.C., Setrano, 119, 28006 Madrid, Spain;(3) Departamento de Química, C-1, Facultad de Ciencias, Universidad Autónoma de Madrid, Canto Blanco, 28049 Madrid, Spain |
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| Abstract: | A new nitro-octahydrophenanthrenol has been isolated by nitration of a crude 9,10-dihydrophenanthrene, which was identified by nmr and X-ray diffraction analysis. Crystallographic and molecular structure confirmed the compound as therac-(4R*,4aS*,10aS*)-4-Nitro-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4a-ol. The crystal was triclinic, ,a=10.549(3),b=8.530(3),c=7.131(1)Å,  =107.07(3),  =91.62(3),  =96.27(4)°. Cyclohexane and cyclohexene rings aretrans-fused and have chair and half-chair conformations, respectively. The molecules are associated by hydrogen bridge between the hydroxyl oxygen and both nitro oxygens. |
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| Keywords: | C14H17NO3 chair half-chair |
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