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

TY - JOUR

T1 - Low temperature crystal structure of N-Acetyl-L-glutamic acid

T2 - 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 P2(1)2(1)2(1) with unit cell parameters a = 4.747(3), b = 12.852(7), c = 13.906(7) angstrom, V = 848.5(8) angstrom(3), Z = 4, density (calculated) = 1.481 mg/m(3), linear absorption coefficient 0.127 mm(-1). The crystal structure determination was carried out with MoK alpha 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 e angstrom(-3). Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.

AB - 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) angstrom, V = 848.5(8) angstrom(3), Z = 4, density (calculated) = 1.481 mg/m(3), linear absorption coefficient 0.127 mm(-1). The crystal structure determination was carried out with MoK alpha 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 e angstrom(-3). Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.

KW - Neuropeptide

KW - N-acetyl-L-glutamic acid

KW - Crystal structure

KW - DFT model

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 -