The crystal structure of 2-deoxy-β-d-arabino-hexopyranose at ?150° |
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Authors: | Hanna Maluszynska John R Ruble George A Jeffrey |
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Institution: | Department of Crystallography, University of Pittsburgh, Pittsburgh, PA 15260 U.S.A. |
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Abstract: | 2-Deoxy-β-d-arabino-hexopyranose, C6H12O5, is orthorhombic, P212121, with cell dimensions at ?150° 20°], a = 6.484(2) 6.510(3)], b = 10.364(2) 10.427(4)], c = 11.134(3) 11.153(5)] Å, V = 748.2 757.1] Å3, Z = 4, Dx = 1.457 1.440], and Dm = 1.455] g.cm?3. The intensities of 1269 reflections were measured by using MoKα radiation. The structure was solved by direct methods, and refined by full-matrix least-squares, with anisotropic, thermal parameters for the carbon and oxygen atoms, and isotropic parameters for the hydrogen atoms. The pyranose has the 4C1(d) conformation, with puckering parameters Q = 0.563 Å, θ = 3.9°, and ? = 350.3°. The departure from ideality is very small, and less than that in β-d-glucopyranose, Q = 0.584 Å and θ = 6.9°. The β-glycosidic, CO bond is short, 1.383(4) Å, and the OCOH torsion angle is ?87°, consistent with the anomeric effect. The hydrogen-bonding scheme consists of infinite chains, with side chains terminating at a ring-oxygen atom. |
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