Abdullah

Aina Mardia Akhmad Aznan

Akhmad Aznan

Arman

Aznan Akhmad

Edward R. T. Tiekink

Farrugia

Gans

Kawai

McWilliam

Shattock

Sheldrick

Spek

Vannajan Sanghiran Lee

Vishweshwar

Westrip

Zanariah Abdullah

Acta Crystallographica Section E

English

The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, withZ′ = 4) of the previously reported monoclinic (P21/c, withZ′ = 2) form [Akhmad Aznanet al.(2010).Acta Cryst.E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of asyndisposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p) basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2)–3.916 (2) Å].</jats:p

Crossref

Acta Crystallographica Section E Structure Reports Online

Crystal structure of a new monoclinic polymorph of<i>N</i>-(4-methylphenyl)-3-nitropyridin-2-amine

https://journals.iucr.org/e/issues/2014/08/00/hb0011/hb0011.pdf

Crystal structure of a new monoclinic polymorph of
                    N

Crystal structure of a new monoclinic polymorph of N

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