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The structure of β-(2)-nitrophenyl acrylonitrile

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Abstract

The structure of an important intermediate, IUPAC name: 2-(2′-nitrophenyl) acrylonitrile has been studied by X-ray crystallography. C9H6N2O2 is monoclinic, space groupP21/c with cell dimensionsa=7.045(1),b=10.011(1),c=12.016(1) Å,β=97.88(1)°,V=839.5(2) Å3,Z=4,M r =174.30,D 0=1-38(1),D x =1.39(1) g cm−3,F(000)=360,T=293 K, λ(CuKα)=1.5418 Å,μ=8.00 cm−1,R=0.034 for 987 observed reflections. The aromatic ring is nearly planar. The Nitro group is rotated out of the aromatic plane by 26.5(1)°. There are three C-H⋯O[3.469(3), 3.245(3), and 3.440(3) Å] and one C-H⋯N[3.561(3) Å] intermolecular interaction.

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Authors and Affiliations

  1. Physical and Structural Chemistry Unit, National Chemical Laboratory, 411008, Pune, India

    N. N. Dhaneshwar & S. S. Tavale

  2. Process Development Division, National Chemical Laboratory, 411008, Pune, India

    P. P. Moghe

Authors
  1. N. N. Dhaneshwar
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  2. S. S. Tavale
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  3. P. P. Moghe
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Additional information

N.C.L. Communication No. 4847.

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Dhaneshwar, N.N., Tavale, S.S. & Moghe, P.P. The structure of β-(2)-nitrophenyl acrylonitrile. Journal of Crystallographic and Spectroscopic Research 20, 551–554 (1990). https://doi.org/10.1007/BF01221896

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  • DOI: https://doi.org/10.1007/BF01221896

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