4-Amino-benzoic acid 4-methyl-pyridine/4-methyl-pyridinium 4-amino-benzoate 0.58/0.42: a redetermination from the original data

. 2017 Oct 01 ; 73 (Pt 10) : 1508-1512. [epub] 20170919

Status PubMed-not-MEDLINE Jazyk angličtina Země Velká Británie, Anglie Médium electronic-ecollection

Typ dokumentu časopisecké články

Perzistentní odkaz   https://www.medvik.cz/link/pmid29250368

The title structure, 4-amino-benzoic acid 4-methyl-pyridine/4-methyl-pyridinium 4-amino-benzoate 0.58/0.42, 0.58(C6H7N·C7H7NO2)·0.42(C6H8N+·C7H6NO2-), has been redetermined from the data published by Kumar et al. (2015 ▸). Acta Cryst. E71, o125-o126. The improvement of the present redetermination consists in the introduction of disorder of the methyl group over two positions as well as in the correction of the positional parameters of the hydrogen atoms that are involved in the O-H⋯N or N-H⋯O hydrogen bonds. After the correction, the hydroxyl hydrogen atom turned out to be disordered over two positions about the centre of the O⋯N bond, which is relatively long [2.642 (2) Å], while the H atoms of the primary amine group account more realistically for the hydrogen-bond pattern after the removal of the positional constraints. All the O-H⋯N or N-H⋯O hydrogen bonds which are present in the title structure are of moderate strength.

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Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

Bruker (2000). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin. USA.

Childs, S. L., Stahly, G. P. & Park, A. (2007). Mol. Pharm. 4, 323–338. PubMed

CRC Handbook of Chemistry and Physics (2009). 90th Edition 2009–2010 edited by D. R. Lide. Boca Raton, London, New York: CRC Press.

Etter, M. C., MacDonald, J. C. & Bernstein, J. (1990). Acta Cryst. B46, 256–262. PubMed

Fábry, J., Dušek, M., Vaněk, P., Rafalovskyi, I., Hlinka, J. & Urban, J. (2014). Acta Cryst. C70, 1153–1160. PubMed

Gilli, G. & Gilli, P. (2009). The Nature of the Hydrogen Bond, pp. 61 and 71. New York: Oxford University Press.

Gilli, P., Pretto, L., Bertolasi, V. & Gilli, G. (2009). Acc. Chem. Res. 34, 34–44. PubMed

Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179. PubMed PMC

Kortüm, G. F. A., Andrussow, K. & Vogel, W. (1961). Dissociation Constants of Organic Acids in Aqueous Solution. London: International Union of Pure and Applied Chemistry, Butterworths.

Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3–10. PubMed PMC

Kumar, M. K., Pandi, P., Sudhahar, S., Chakkaravarthi, G. & Kumar, R. M. (2015). Acta Cryst. E71, o125–o126. PubMed PMC

Matulková, I., Fábry, J., Němec, I., Císařová, I. & Vaněk, P. (2017). Submitted to Acta Cryst. B.

Müller, P., Herbst-Irmer, R., Spek, A. L., Schneider, T. R. & Sawaya, M. R. (2006). Crystal Refinement. A Crystallographer’s Guide to SHELXL, pp. 16. New York: Oxford University Press.

Petříček, V., Dušek, M. & Palatinus, L. (2014). Z. Kristallogr. 229, 345–352.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. PubMed

Spek, A. L. (2009). Acta Cryst. D65, 148–155. PubMed PMC

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