3-methyl-2-thioxo-6-trifluoromethyl-2,3-dihydro-4(1h)-pyrimidinone
(1992) Acta Crystallographica. Section C: Crystal Structure Communications — Vol. 48, p. 2032-2033 (1992)
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- C6H5F3N2OS, M(r) = 210.17, orthorhombic, Pnma, a = 17.426 (11), b = 6.945 (10), c = 6.816 (2) angstrom, V = 824.9 (7) angstrom3, Z = 4, D(x) = 1.69 g cm-3, Mo Kalpha, lambda = 0.71069 angstrom, mu = 4.04 cm-1 F(000) = 424, T = 291 K, R = 0.042 for 602 observed reflections. There is a crystallographic mirror plane through all the atoms of the heterocyclic ring. The molecule exists in the thioamide form. An inter-molecular hydrogen bond between the N and O atoms is observed, N...O(i) 2.839 (3), H...O(i) 2.04 (1) angstrom and N-H...O(i) 169.9 (3)-degrees [(i) x, y, 1 + z].
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Tinant, B., Feneau-Dupont, J., Declercq, J.-P., Evariste, F., & Viehe, HG. (1992). 3-methyl-2-thioxo-6-trifluoromethyl-2,3-dihydro-4(1h)-pyrimidinone. Acta Crystallographica. Section C: Crystal Structure Communications, 48, 2032-2033. https://doi.org/10.1107/S0108270192002440 (Original work published 1992)