Adrián Covarrubias-zúñiga, Noé Zúñiga-Villarreal, María C. Cruz-López
Mar 1, 2000
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Analytical Sciences
Abstract
highly substituted aromatic natural products. 6-Carbomethoxy4-formyl-2-methyl-5-pivaloyloxy-methyl-1,3-benzendiol, 1, which is an intermediary of the metabolite 5,7-dihydroxy-4,6dimethyl-1(3H)-isobenzofuranone obtained from cultures of Aspergillus duricaulis,2 was synthesized in our laboratory; upon crystallization it was obtained as colorless crystals. Its structure was determined by an X-ray crystal analysis. Data were collected on a Siemens P4 diffractometer. The crystallographic data, details of the X-ray data collection and a structure refinement are summarized in Table 1. The intensities were collected using a nickel-filtered Mo Kα radiation (λ =0.71073 Å) at room temperature, and were corrected for Lorentz and polarization effects.3 The structure was solved by direct methods4 and refined by full-matrix least-squares with anisotropic temperature factors for the non-hydrogen atoms. The structure solution and refinement included observed reflections with I>2σ(I) only. The hydroxyl H-atoms were located on a difference Fourier map, and their positional parameters were refined. A diagram of the structure of compound 1 is shown in Fig. 1. The molecular structure with atomic numbering is shown in Fig. 2. The bond lengths and angles agree with the expected values. Two strong intramolecular hydrogen bonds render the carbonyl and the hydroxyl groups coplaner [H1 O7, 1.73(6)Å; O1 O7, 2.489(5)Å, O1–H1 O7, 153(6) ̊; H2 O3, 1.66(6)Å; O2 O3, 2.516(6)Å; O2–H2 O3, 148(6) ̊].