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rac - N -(4-Eth-oxy-phen-yl)-3-hy-droxy-butanamide.

James E Hines IiiZechariah MylesGarrick BreauxFrank R FronczekRao M Uppu
Published in: IUCrData (2023)
In the title compound, racemic bucetin [systematic name: N -(4-eth-oxy-phen-yl)-3-hydroxy-butanamide], C 12 H 17 NO 3 , the mol-ecule is in an extended conformation as illustrated by the C-O-C-C torsion angle [170.14 (15)°] in the eth-oxy group and the subsequent C-N-C-C [-177.24 (16)°], N-C-C-C [170.08 (15)°] and C-C-C-C [171.41 (15)°] torsion angles in the butanamide chain. In the crystal, the O-H group donates an inter-molecular O-H⋯O hydrogen bond to the amide carbonyl oxygen atom and also accepts an inter-molecular N-H⋯O hydrogen bond from an adjacent N-H group. The former forms 12-membered dimeric rings about inversion centers, and the latter form chains in the [001] direction. The overall hydrogen-bonded network is two-dimensional, with no propagation in the [100] direction.
Keyphrases
  • high resolution
  • visible light
  • single molecule
  • molecular dynamics simulations
  • magnetic resonance imaging
  • electron transfer
  • transition metal
  • contrast enhanced
  • mass spectrometry
  • cell migration
  • solid state