Low temperature crystal structure of N-Acetyl-L-glutamic acid: comparison with the DFT calculated structure

Nighat Kausar, Bruce D. Alexander, Rex A. Palmer, Brian S. Potter, Trevor J. Dines, Madeleine Helliwell, Babur Z. Chowdhry

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    N-acetyl-L-glutamic acid, crystallizes in the orthorhombic space group P2(1)2(1)2(1) with unit cell parameters a = 4.747(3), b = 12.852(7), c = 13.906(7) angstrom, V = 848.5(8) angstrom(3), Z = 4, density (calculated) = 1.481 mg/m(3), linear absorption coefficient 0.127 mm(-1). The crystal structure determination was carried out with MoK alpha X-ray data measured with liquid nitrogen cooling at 100(2) K temperature. In the final refinement cycle the data/restraints/parameter ratios were 1,691/0/131; goodness-of-fit on F-2 = 1.122. Final R indices for [I > 2sigma(I)] were R1 = 0.0430, wR2 = 0.0878 and R indices (all data) R1 = 0.0473, wR2 = 0.0894. The largest electron density difference peak and hole were 0.207 and -0.154 e angstrom(-3). Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.

    Original languageEnglish
    Pages (from-to)602-607
    Number of pages6
    JournalJournal of Chemical Crystallography
    Issue number7
    Publication statusPublished - Jul 2010


    • Neuropeptide
    • N-acetyl-L-glutamic acid
    • Crystal structure
    • DFT model

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