Structure determination of Ls-threonine by neutron diffraction

Ramanadham, M. ; Sikka, S. K. ; Chidambaram, R. (1973) Structure determination of Ls-threonine by neutron diffraction Pramana - Journal of Physics, 1 (6). pp. 247-259. ISSN 0304-4289

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The structure of the aminoacid, Ls-threonine [NH 3 + CH(CHOHCH3)COO-], space groupP212121,a=13.630(5),b=7.753(1),c=5.162(2) Å ,z=4, has been determined from neutron diffraction data using direct methods. The intensities of 1148 neutron Bragg reflections were measured from a single crystal. The structural parameters were refined by the method of least squares using anisotropic temperature factors. The finalR(F 2) is 0.068. The structure was also refined from the x-ray data of Shoemakeret al (1950J. Am. Chem. Soc. 72 2328); there is good agreement between the two sets of heavy atom parameters. The parameters of hydrogen atoms are of course more precisely determined in our neutron study. The molecular conformation and the hydrogen bonding scheme are discussed. Weighted average values of bond distances and angles from 14 aminoacid structures with ionized carboxylic groups studied by neutron diffraction at Brookheven and Trombay are also presented.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Ls-Threonine; Neutron Diffraction; Hydrogen Bonding; Direct Methods
ID Code:86278
Deposited On:08 Mar 2012 11:23
Last Modified:19 May 2016 01:57

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