Open AccessPowder study of ( R )‐1‐phenylethylammonium ( R )‐2‐phenylbutyrate form 3
Author(s) -
Fernandes Philippe,
Florence Alastair J.,
Shankland Kenneth,
Karamertzanis Panagiotis G.,
Hulme Ashley T.,
Anandamanoharan R. Parathy
Publication year - 2007
Publication title -
acta crystallographica section e
Language(s) - English
Resource type - Journals
ISSN - 1600-5368
DOI - 10.1107/s1600536806052093
Subject(s) - crystallography , powder diffraction , ion , crystal structure , chemistry , ammonium , rietveld refinement , resolution (logic) , materials science , organic chemistry , artificial intelligence , computer science
The crystal structure of a new polymorph of the title compound, C 8 H 12 N + ·C 10 H 11 O 2 − , was solved by simulated annealing from laboratory X‐ray powder diffraction data, collected at 295 K. Subsequent Rietveld refinement using data collected to 1.54 Å resolution, yielded an R wp of 0.030. The compound crystallizes with one ( R )‐1‐phenylethylammonium cation and one ( R )‐2‐phenylbutyrate anion in the asymmetric unit.