Pramana

, Volume 1, Issue 6, pp 247–259 | Cite as

Structure determination of Ls-threonine by neutron diffraction

  • M Ramanadham
  • S K Sikka
  • R Chidambaram
Solids

Abstract

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.

Keywords

Ls-threonine neutron diffraction hydrogen bonding direct methods 

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Copyright information

© the Indian Academy of Sciences 1973

Authors and Affiliations

  • M Ramanadham
    • 1
  • S K Sikka
    • 1
  • R Chidambaram
    • 1
  1. 1.Nuclear Physics DivisionBhabha Atomic Research CentreTrombay, Bombay

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