caa a22 4500 463184416 CHVBK 20180406164848.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10870-007-9253-2 doi (NATIONALLICENCE)springer-10.1007/s10870-007-9253-2 Crystal and Molecular Structures of Benzyl-(2-chloro-6-methylpyrimidin-4-yl)amine and Benzyl-(4-chloro-6-methylpyrimidin-2-yl)amine: Confirmation of Computationally Predicted Restricted Rotation [Elektronische Daten] [Luke Odell, Adam McCluskey, Timothy Failes, Edward Tiekink] Crystal structures for the isomeric compounds benzyl-(2-chloro-6-methylpyrimidin-4-yl)amine (1), as its hemi-hydrate, and benzyl-(4-chloro-6-methylpyrimidin-2-yl)amine (2) have been determined. Conformational differences lead to multiple molecules, i.e. two and three, in their respective structures. Layers feature in each of the crystal structures and are stabilized by substantial hydrogen-bonding interactions. Compound (1) crystallizes as a hemi-hydrate in the triclinic space group P-1 with a=8.667(5)Å, b=11.421(7)Å, c=12.954(8)Å, α=78.330(10)°, β=84.553(10)°, γ=75.510(9)°, and Z=4. Compound (2) crystallizes in the monoclinic space group P21/c with a=10.740(3)Å, b=21.487(6)Å, c=14.914(4)Å, β=95.014(5)°, and Z=12. Index Abstract: Substantial hydrogen-bonding interactions leading to layer structures feature in each of the crystal structures of the isomeric title compounds. Springer Science+Business Media, LLC, 2007 Pyrimidine nationallicence Conformation nationallicence Crystal structure nationallicence Hydrogen-bonding nationallicence Odell Luke Department of Chemistry, School of Environmental and Life Sciences, University of Newcastle, University Drive, 2308, Callaghan, NSW, Australia aut McCluskey Adam Department of Chemistry, School of Environmental and Life Sciences, University of Newcastle, University Drive, 2308, Callaghan, NSW, Australia aut Failes Timothy School of Chemistry, University of Sydney, 2006, Sydney, NSW, Australia aut Tiekink Edward Department of Chemistry, The University of Texas at San Antonio, One UTSA Circle, 78249-0698, San Antonio, TX, USA aut Journal of Chemical Crystallography Springer US; http://www.springer-ny.com 37/12(2007-12-01), 817-824 1074-1542 37:12<817 2007 37 10870 https://doi.org/10.1007/s10870-007-9253-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10870-007-9253-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Odell Luke Department of Chemistry, School of Environmental and Life Sciences, University of Newcastle, University Drive, 2308, Callaghan, NSW, Australia aut NATIONALLICENCE 700 1- McCluskey Adam Department of Chemistry, School of Environmental and Life Sciences, University of Newcastle, University Drive, 2308, Callaghan, NSW, Australia aut NATIONALLICENCE 700 1- Failes Timothy School of Chemistry, University of Sydney, 2006, Sydney, NSW, Australia aut NATIONALLICENCE 700 1- Tiekink Edward Department of Chemistry, The University of Texas at San Antonio, One UTSA Circle, 78249-0698, San Antonio, TX, USA aut NATIONALLICENCE 773 0- Journal of Chemical Crystallography Springer US; http://www.springer-ny.com 37/12(2007-12-01), 817-824 1074-1542 37:12<817 2007 37 10870 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer