Abstract
The crystal structure of the methyl ester of N-acetylneuraminic acid monohydrate has been determined from three-dimensional X-ray diffraction data. The crystals are orthorhombic, space group P212121, with unit-cell constants a=7.954+ 1, b= 11.675+4, c= 16.974+2 ~. The structure was solved using the tangent formula and refined by block-diagonal least-squares techniques to R=0.042. The three bulky substituent groups, the N-acetyl, the glycero and the methyl ester groups, are all equatorially bonded to the pyranose ring while the hydroxyl group at the anomeric carbon atom C(2) is in the axial position. An extensive system of seven interand one intramolecular hydrogen bonds holds the molecules quite rigidly in the crystal lattice, resulting in an average overall isotropic temperature factor coefficient of only 2.7 ,~2.
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Schedule a callMore From: Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry
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