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

doi:10.1007/s10870-010-9704-z

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

Research output: Contribution to journal › Article › peer-review

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-offit on F2 = 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. © Springer Science+Business Media, LLC 2010.

Original language	English
Pages (from-to)	602-607
Number of pages	5
Journal	Journal of Chemical Crystallography
Volume	40
Issue number	7
DOIs	https://doi.org/10.1007/s10870-010-9704-z
Publication status	Published - Jul 2010

Keywords

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

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10.1007/s10870-010-9704-z

CCDC 742936: Experimental Crystal Structure Determination
Kausar, N. (Contributor), Alexander, B. D. (Contributor), Palmer, R. A. (Contributor), Potter, B. S. (Contributor), Dines, T. J. (Contributor), Helliwell, M. (Contributor) & Chowdhry, B. Z. (Contributor), Cambridge Crystallographic Data Centre, 2009
DOI: 10.5517/ccsy2pg, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccsy2pg&sid=DataCite
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Cite this

@article{ef10dc724d1b403c8ee03bb61d79e1f8,

title = "Low temperature crystal structure of n-acetyl-l-glutamic acid: Comparison with the DFT calculated structure",

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) {\AA} , V = 848.5(8) {\AA}3, 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-offit on F2 = 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{\AA} -3. Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98. {\textcopyright} Springer Science+Business Media, LLC 2010.",

keywords = "Crystal structure, DFT model, N-acetyl-L-glutamic acid, Neuropeptide",

author = "Nighat Kausar and Alexander, {Bruce D.} and Palmer, {Rex A.} and Potter, {Brian S.} and Dines, {Trevor J.} and Madeleine Helliwell and Chowdhry, {Babur Z.}",

year = "2010",

month = jul,

doi = "10.1007/s10870-010-9704-z",

language = "English",

volume = "40",

pages = "602--607",

journal = "Journal of Chemical Crystallography",

issn = "1074-1542",

publisher = "Springer Nature",

number = "7",

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TY - JOUR

T1 - Low temperature crystal structure of n-acetyl-l-glutamic acid: Comparison with the DFT calculated structure

AU - Kausar, Nighat

AU - Alexander, Bruce D.

AU - Palmer, Rex A.

AU - Potter, Brian S.

AU - Dines, Trevor J.

AU - Helliwell, Madeleine

AU - Chowdhry, Babur Z.

PY - 2010/7

Y1 - 2010/7

N2 - 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-offit on F2 = 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. © Springer Science+Business Media, LLC 2010.

AB - 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-offit on F2 = 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. © Springer Science+Business Media, LLC 2010.

KW - Crystal structure

KW - DFT model

KW - N-acetyl-L-glutamic acid

KW - Neuropeptide

U2 - 10.1007/s10870-010-9704-z

DO - 10.1007/s10870-010-9704-z

M3 - Article

SN - 1074-1542

VL - 40

SP - 602

EP - 607

JO - Journal of Chemical Crystallography

JF - Journal of Chemical Crystallography

IS - 7

ER -

Low temperature crystal structure of n-acetyl-l-glutamic acid: Comparison with the DFT calculated structure

Abstract

Keywords

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CCDC 742936: Experimental Crystal Structure Determination

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