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1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl acetate.

ABSTRACT: In the title compound, C9H13N3O4, an ester of the anti-infection drug secnidazole, the dihedral angle between the nitro-imidazole mean plane (r.m.s. deviation = 0.028?Å) and the pendant acetate group is 43.17?(11)°. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R 2 (2)(10) loops and further C-H?O hydrogen bonds link the dimers into [100] chains. Weak aromatic ?-? stacking inter-actions with a centroid-centroid distance of 3.7623?(11)?Å are also observed.

SUBMITTER: Shahid HA 

PROVIDER: S-EPMC3998449 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

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1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl acetate.

Shahid Hafiz Abdullah HA   Hussain Ejaz E   Jahangir Sajid S   Yousuf Sammer S  

Acta crystallographica. Section E, Structure reports online 20140215 Pt 3

In the title compound, C9H13N3O4, an ester of the anti-infection drug secnidazole, the dihedral angle between the nitro-imidazole mean plane (r.m.s. deviation = 0.028 Å) and the pendant acetate group is 43.17 (11)°. In the crystal, inversion dimers linked by pairs of C-H⋯O inter-actions generate R 2 (2)(10) loops and further C-H⋯O hydrogen bonds link the dimers into [100] chains. Weak aromatic π-π stacking inter-actions with a centroid-centroid distance of 3.7623 (11) Å are also observed. ...[more]

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