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N -(4-Eth-oxy-phen-yl)-3-oxobutanamide.

Sreevandana YerramsettyFrank R FronczekRao M Uppu
Published in: IUCrData (2023)
The title compound, C 12 H 15 NO 3 , crystallizes with Z ' = 2 in space group Pca 2 1 with the two independent mol-ecules having almost the same conformation, differing mostly at the end of the butanamide chain. A local inversion center near 1/8, 3/4, z relates the two mol-ecules, as is common for structures in this space group with Z ' = 2. The mol-ecule crystallizes as the keto tautomer, and the β-diketone moieties are twisted out of planarity, with O-C⋯C-O pseudo torsion angles of -74.4 (5) and -83.9 (5)°. The N-H group of each independent mol-ecule donates an inter-molecular hydrogen bond to an amide carbonyl oxygen atom by positive or negative translations along the b axis, thus forming anti-parallel chains propagating in the [010] direction.
Keyphrases
  • molecular dynamics simulations
  • mass spectrometry
  • crystal structure