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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
2007 (English)In: Journal of Chemical Crystallography, ISSN 1074-1542, E-ISSN 1572-8854, Vol. 37, no 12, p. 817-824Article in journal (Refereed) Published
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Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 37, no 12, p. 817-824
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Organic Chemistry
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URN: urn:nbn:se:uu:diva-272668DOI: 10.1007/s10870-007-9253-2OAI: oai:DiVA.org:uu-272668DiVA, id: diva2:894568
Available from: 2016-01-15 Created: 2016-01-15 Last updated: 2017-11-30

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Odell, Luke R.

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