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

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) (doi:10.1007/s10870-010-9704-z)

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Abstract

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.

Item Type: Article
Additional Information: [1] 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 teched@chemcrys.cam.ac.uk).
Uncontrolled Keywords: neuropeptide, N-acetyl-l-glutamic acid, crystal structure, DFT model
Subjects: Q Science > QD Chemistry
R Medicine > RM Therapeutics. Pharmacology
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > Department of Life & Sports Sciences
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Related URLs:
Last Modified: 17 Oct 2016 09:09
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/2067

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