The experimental library multipolar atom model refinement of L-aspartic acid.
The crystal structure of L-aspartic acid, C(4)H(7)NO(4), has been determined using two types of refinement, viz. the standard independent atom model (IAM) and the experimental library multipolar atom model (ELMAM). The ELMAM refinement shows a good improvement of the statistical indices compared with the IAM model, notably in terms of thermal displacement parameters and bond distances involving H atoms.
Bendeif
El-eulmi
el-E
Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, CNRS, UMR 7036, Université Henri Poincaré Nancy 1, Faculté des Sciences, Vandoeuvre lès Nancy Cedex, France.
Jelsch
Christian
C
D001224:Aspartic Acid / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008956:Models, Chemical; D008968:Molecular Conformation
D001224:Aspartic Acid