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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 16, Number 10
BKCSDE 16(10)
October 20, 1995 

The Crystal and Molecular Structure of 1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole (Ornidazole), C7H10ClN3O3
Hyun-So Shin, Hyun Song, Euisung Kim, Kwang-Bo Chung*
Ornidazole, C7H10ClN3O3, crystallizes in the triclinic, space group P1^, with a=13.605(2), b=14.054(1), c=8.913(5) Å, α=71.59(2), β =78.73(2), γ=64.86(1)°, μ=3.26 cm-1, Dc=1.499 g/cm3, Dm=1.497g/cm3, F(000)=684, and z=6. Intensities for 2693 unique reflections were measured on a CAD4 diffractometer with graphite-monochromated Mo-Kα radiation. The structure was solved by direct method and refined by block-diagonal least squares to a final R of 0.081 (Rw=0.047) for 1952 reflections with Fo>3σ (Fo). The asymmetric unit contains three independent molecules of the title compound. The bond lengths and bond angles are comparable with the values found in the other nitro-substituted compounds. The nitro groups are rotated (6.9°, 6.6°, 2.6° for the three independent molecule, respectively) about the C-N axes from the imidazole planes. The crystal structures are linked by two intermolecular hydrogen bonds of O-H---N type and one intermolecular hydrogen bond of O-H---O type.
912 - 915
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