Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure
Kausar, Nighat, Alexander, Bruce D., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Helliwell, Madeleine and Chowdhry, Babur 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 (Print), 1572-8854 (Online)Full text not available from this repository.
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) 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 MoKalpha 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.
|Additional Information:|| Supplementary Material: Crystallographic data (excluding structure factors) for the structures reported here have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication number CCDC 742936. Copies of available material can be obtained free of charge on application to the Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (email firstname.lastname@example.org).|
|Uncontrolled Keywords:||neuropeptide, N-acetyl-l-glutamic acid, crystal structure, DFT model|
|Subjects:||Q Science > QD Chemistry|
R Medicine > RM Therapeutics. Pharmacology
|School / Department / Research Groups:||School of Science|
School of Science > Department of Life & Sports Science
School of Science > Department of Pharmaceutical, Chemical & Environmental Sciences
|Last Modified:||20 Aug 2012 16:57|
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