Chemistry of the phenoxathiins and isosterically related heterocycles. XXXI. Synthesis of the 1,3-diazaphenoxathiin ring system and the relationship of the 13C-NMR chemical shift of the C-10a resonances to the molecular dihedral angle determined by X-Ray diffraction: A further investigation |
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| Authors: | Salvador Puig-Torres Gary E Martin Steven B Larson Stanley H Simonsen |
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| Institution: | 1. Department of Medicinal Chemistry, College of Pharmacy, University of Houston, Houston, Texas 77004;2. Department of Chemistry, University of Texas, Austin, Texas 78712 |
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| Abstract: | Synthesis of the 1,3-diazaphenoxathiin ring system and the confirmation of its structure by 13C-nmr spectroscopy and X-ray crystallography are reported. Implications of the 13C-nmr chemical shift of the C-10a resonance and its relationship to the molecular dihedral angle are presented. The molecule crystallizes in the Pbca space group and was found to have a dihedral angle of 165.5(9)°, the structure refining to a final R-factor of T = 0.0427. |
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