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N -(4-Meth-oxy-3-nitro-phen-yl)acetamide.

James E Hines IiiOgad A AguCurtistine J DeereFrank R FronczekRao M Uppu
Published in: IUCrData (2023)
The title compound, C 9 H 10 N 2 O 4 , crystallizes with a disordered nitro group in twinned crystals. Both the meth-oxy group and the acetamide groups are nearly coplanar with the phenyl ring, and the C-N-C-O torsion angle [0.2 (4)°] is also insignificantly different from zero. Overall, the 12-atom meth-oxy-phenyl-acetamide group is nearly planar, with an r.m.s. deviation of 0.042 Å. The nitro group is twisted out of this plane by about 30°, disordered into two orientations with opposite senses of twist. In the crystal, the N-H group donates a hydrogen bond to a nitro oxygen atom, generating chains propagating in the [101] direction. The amide carbonyl oxygen atom is not involved in the hydrogen bonding.
Keyphrases
  • molecular dynamics
  • mass spectrometry
  • room temperature
  • electron transfer