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Molecular and crystal structures of N-methyl-N-nitro-2-chloroaniline

  • Structure of Organic Compounds
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Abstract

The crystal structure of N-methyl-N-nitro-2-chloroaniline is determined by X-ray diffraction [a = 9.218(2) Å, b = 12.593(3) Å, c = 14.510(2) Å, space group Pbca, and Z = 8]. The structure is solved by the direct method and refined in the anisotropic approximation to R = 0.0377. All hydrogen atoms are localized. The structural parameters obtained agree with the data of the ab initio quantum-chemical B3LYP/6-31G** calculations. The data obtained are compared with those for N-methyl-N-nitro-4-chloroaniline. Conclusions on the interaction of the functional groups in the molecule are drawn.

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Authors and Affiliations

  1. Institute of Chemistry, Pedagogical University, ul. Checinska 5, Kielce, 25-020, Poland

    V. V. Prezhdo

  2. Kharkov State Polytechnical University, ul. Frunze 21, Kharkov, 61002, Ukraine

    V. V. Prezhdo & A. S. Bykova

  3. Department of Chemistry, University of Wroclaw, ul. Joliot-Curie 14, Wroclaw, 50-383, Poland

    T. Glowiak & A. Koll

  4. Institute of Chemistry, University of Opole, ul. Oleska 48, Opole, 45-052, Poland

    Z. Daszkiewicz & J. Kyziol

  5. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 117333, Russia

    N. E. Zhukhlistova

Authors
  1. V. V. Prezhdo
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  2. A. S. Bykova
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  3. T. Glowiak
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  4. Z. Daszkiewicz
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  5. A. Koll
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  6. J. Kyziol
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  7. N. E. Zhukhlistova
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__________

Translated from Kristallografiya, Vol. 46, No. 3, 2001, pp. 439–443.

Original Russian Text Copyright © 2001 by Prezhdo, Bykova, Glowiak, Daszkiewicz, Koll, Kyziol, Zhukhlistova.

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Prezhdo, V.V., Bykova, A.S., Glowiak, T. et al. Molecular and crystal structures of N-methyl-N-nitro-2-chloroaniline. Crystallogr. Rep. 46, 389–393 (2001). https://doi.org/10.1134/1.1376466

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  • DOI: https://doi.org/10.1134/1.1376466

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