Molecular and crystal structures of N-methyl-N-nitro-2-chloroaniline |
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| Authors: | V V Prezhdo A S Bykova T Glowiak Z Daszkiewicz A Koll J Kyziol N E Zhukhlistova |
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| Institution: | (1) Institute of Chemistry, Pedagogical University, ul. Checinska 5, Kielce, 25-020, Poland;(2) Kharkov State Polytechnical University, ul. Frunze 21, Kharkov, 61002, Ukraine;(3) Department of Chemistry, University of Wroclaw, ul. Joliot-Curie 14, Wroclaw, 50-383, Poland;(4) Institute of Chemistry, University of Opole, ul. Oleska 48, Opole, 45-052, Poland;(5) Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 117333, Russia |
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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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