Acta Crystallographica Section B

Structural Science

Volume 62, Part 5 (October 2006)

research papers

Acta Cryst. (2006). B62, 926-930 [ doi:10.1107/S0108768106025821 ]

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

C. K. Leech, S. A. Barnett, K. Shankland, M. Gutmann and C. C. Wilson

Abstract: The structures of both known forms of the polymorphic material ortho-acetamidobenzamide, C₉H₁₀N₂O₂, 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.

Keywords: single-crystal neutron diffraction; accurate molecular structures; hydrogen bonding; polymorphism.


	Structure factor file (CIF format) (117.3 kbytes) [ doi:10.1107/S0108768106025821/bm5034aaba_alpha_30Ksup2.hkl ] Contains datablock aaba_alpha

	Structure factor file (CIF format) (288.6 kbytes) [ doi:10.1107/S0108768106025821/bm5034aaba_beta_30Ksup3.hkl ] Contains datablock aaba_beta

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