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.
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.
Metadata
| Item Type: | Article |
|---|---|
| Keyword(s) / Subject(s): | Neuropeptide, N-acetyl-l-glutamic acid, crystal structure, DFT model |
| School: | Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences |
| Depositing User: | Administrator |
| Date Deposited: | 30 Mar 2011 14:20 |
| Last Modified: | 02 Aug 2023 16:54 |
| URI: | https://eprints.bbk.ac.uk/id/eprint/3217 |
Statistics
Additional statistics are available via IRStats2.
Archive Staff Only (login required)
