Orozco Fabían, Insuasty Braulio, Cobo Justo, Glidewell Christopher
Departamento de Química, Universidad de Valle, AA 25360 Cali, Colombia.
Acta Crystallogr C. 2009 Nov;65(Pt 11):o549-52. doi: 10.1107/S0108270109039018. Epub 2009 Oct 7.
In each of 6-amino-3-methyl-5-nitroso-2-(pyrrolidin-1-yl)pyrimidin-4(3H)-one monohydrate, C(9)H(13)N(5)O(2).H(2)O, (I), and 6-amino-2-dimethylamino-3-methyl-5-nitrosopyrimidin-4(3H)-one monohydrate, C(7)H(11)N(5)O(2).H(2)O, (II), the interatomic distances indicate significant polarization of the electronic structures of the pyrimidinone molecules. In each compound, the organic component contains an intramolecular N-H...O hydrogen bond. The molecular components in (I) are linked by a combination of two-centre O-H...O, O-H...N and N-H...O hydrogen bonds and a three-centre O-H...(NO) hydrogen bond to form a broad ribbon containing five distinct ring motifs. In compound (II), three intermolecular hydrogen bonds, one each of the O-H...O, O-H...N and N-H...O types, link the molecules into sheets containing equal numbers of centrosymmetric R(4)(4)(10) and R(10)(8)(34) rings.
在一水合6-氨基-3-甲基-5-亚硝基-2-(吡咯烷-1-基)嘧啶-4(3H)-酮（C₉H₁₃N₅O₂·H₂O，(I)）和一水合6-氨基-2-二甲基氨基-3-甲基-5-亚硝基嘧啶-4(3H)-酮（C₇H₁₁N₅O₂·H₂O，(II)）中，原子间距离表明嘧啶酮分子的电子结构存在显著极化。在每种化合物中，有机成分包含分子内N-H...O氢键。(I)中的分子成分通过双中心O-H...O、O-H...N和N-H...O氢键以及三中心O-H...(NO)氢键的组合相连，形成一条包含五个不同环基序的宽带。在化合物(II)中，三种分子间氢键，即O-H...O、O-H...N和N-H...O各一种，将分子连接成片，片中含有数量相等的中心对称R₄⁴(10)环和R₁₀⁸(34)环。
