Open AccessAccurate molecular structures and hydrogen bonding in two polymorphs of ortho ‐acetamidobenzamide by single‐crystal neutron diffraction
Author(s) -
Leech Charlotte K.,
Barnett Sarah A.,
Shankland Kenneth,
Gutmann Matthias,
Wilson Chick C.
Publication year - 2006
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
eISSN - 1600-5740
pISSN - 0108-7681
DOI - 10.1107/s0108768106025821
Subject(s) - neutron diffraction , crystallography , single crystal , diffraction , materials science , hydrogen bond , crystal structure , torsion (gastropod) , molecule , chemistry , physics , optics , organic chemistry , medicine , surgery
The structures of both known forms of the polymorphic material ortho ‐acetamidobenzamide, C 9 H 10 N 2 O 2 , have been determined by low‐temperature neutron single‐crystal diffraction. Neutron diffraction allows the full description of the H‐atom positions in this molecular material, which is vital in benchmarking related crystal‐structure predictions. Significant conformational differences are indicated by a number of the torsion angles involving H atoms when compared with previous X‐ray studies. A comprehensive description of the hydrogen‐bonding scheme in both polymorphs is given.