Accurate molecular structures and hydrogen bonding in two polymorphs of ortho-acetamido-benzamide by single-crystal neutron diffraction

Abstract

The structures of both known forms of the polymorphic material ortho-acetamidobenzamide, C9H10N2O 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. © 2006 International Union of Crystallography Printed in Great Britain - all rights reserved.