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Crystal structure and spectroscopic study of 4-(N-acetyl) cysteinyl-6,7-dimethoxy-2,2-dimethyl-3-hydroxybenzo-1H-pyran, a potential metabolite of glutathione conjugation of precocene II 3,4-epoxide

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Abstract

The X-ray crystal structure of the title compound has been determined. The crystals are monoclinic:P21/a, a=9.804(7),b=20.544(4),c=13.288(3) Å,β=105.94(4)°,V c=2561.9 Å3,Z=4,D x=1.39Mg m−3, λ (MoKα)=0.71069 Å. The structure was solved by direct methods and refined with 2147 reflections to a finalR value of 0.072. The 1h-pyran ring departs from ideal symmetry towards a half-chair conformation. Mass, IR, and1H NMR spectra are also reported.

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Authors and Affiliations

  1. Departamento de Química Orgánica Biológica, C.I.D. (C.S.I. C.), Jorge Girona Salgado, 18-26, 08034, Barcelona, Spain

    F. Camps, A. Conchillo & A. Messeguer

  2. Institute de Ciencia de Materiales (C. S. I. C), Martí i Pratiqués, s/n, Apartado de Correos 30102, 08028, Barcelona, Spain

    E. Molins & C. Miravitlles

Authors
  1. F. Camps
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  2. A. Conchillo
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  3. A. Messeguer
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  4. E. Molins
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  5. C. Miravitlles
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Camps, F., Conchillo, A., Messeguer, A. et al. Crystal structure and spectroscopic study of 4-(N-acetyl) cysteinyl-6,7-dimethoxy-2,2-dimethyl-3-hydroxybenzo-1H-pyran, a potential metabolite of glutathione conjugation of precocene II 3,4-epoxide. Journal of Crystallographic and Spectroscopic Research 17, 41–49 (1987). https://doi.org/10.1007/BF01181958

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  • DOI: https://doi.org/10.1007/BF01181958

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