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Low temperature crystal structure of N-Acetyl-l-Glutamic acid: comparison with the DFT calculated structure

Kausar, N. and Alexander, B.D. and Palmer, Rex A. and Potter, B.S. and Dines, T.J. and Helliwell, M. and Chowdhry, B.Z. (2010) Low temperature crystal structure of N-Acetyl-l-Glutamic acid: comparison with the DFT calculated structure. Journal of Chemical Crystallography 40 (7), pp. 602-607. ISSN 1074-1542.

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Official URL: http://dx.doi.org/10.1007/s10870-010-9704-z

Abstract

N-acetyl-l-glutamic acid, crystallizes in the orthorhombic space group P212121 with unit cell parameters a = 4.747(3), b = 12.852(7), c = 13.906(7) Å, V = 848.5(8) Å3, Z = 4, density (calculated) = 1.481 mg/m3, linear absorption coefficient 0.127 mm−1. The crystal structure determination was carried out with MoKα 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 eÅ−3. Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.

Item Type: Article
Keyword(s) / Subject(s): Neuropeptide, N-acetyl-l-glutamic acid, crystal structure, DFT model
School or Research Centre: Birkbeck Schools and Research Centres > School of Science > Biological Sciences
Depositing User: Administrator
Date Deposited: 30 Mar 2011 14:20
Last Modified: 17 Apr 2013 12:20
URI: http://eprints.bbk.ac.uk/id/eprint/3217

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