Adrián Covarrubias-zúñiga, Noé Zúñiga-Villarreal, R. Toscano
Oct 1, 2002
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Analytical Sciences
Abstract
natural products is an area of our interest.1 The methyl ester of the 3-formyl-4,6-dihydroxy-5-isopropyl-2-methylbenzoic acid, 1, which is a synthetical intermediate to the Espintanol,2 was synthesized in our laboratory, and upon crystallization was obtained as colorless crystals. Its structure was determined by an X-ray crystal analysis. Data were collected on a Siemens P4 diffractometer. Crystallographic data as well as details of an Xray data collection and a structure refinement are summarized in Table 1. The intensities were collected using nickel-filtered Cu Kα radiation (λ = 1.54178 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 leastsquares with anisotropic temperature factors for the nonhydrogen atoms. The structure solution and refinement included all unique reflections. The hydroxyl H-atoms were located on a different Fourier map, and their positional parameters were refined. A diagram of the structure of compound 1 is shown in Fig. 1. The molecular structure along with the atomic numbering is shown in Fig. 2. The bond lengths and angles agree with the expected values. The molecule is essentially planar with its mean plane bisecting the bond angle of the isopropyl group. Two strong intramolecular hydrogen bonds fix the carbonyl groups orientation [H5···O1, 1.72(6)Å; O5···O1, 2.534(4)Å, 1173 ANALYTICAL SCIENCES OCTOBER 2002, VOL. 18 2002 © The Japan Society for Analytical Chemistry