Quiroga Jairo, Trilleras Jorge, Cobo Justo, Glidewell Christopher
Departamento de Química, Universidad de Valle, AA 25360 Cali, Colombia.
Acta Crystallogr C. 2010 Apr;66(Pt 4):o154-8. doi: 10.1107/S0108270110006967. Epub 2010 Mar 6.
In each of 2-amino-4-(piperidin-1-yl)-11H-pyrimido[4,5-b][1,5]benzodiazepin-6-ium chloride monohydrate, C(16)H(19)N(6)(+).Cl(-).H(2)O, (I), and 2-amino-4-[methyl(2-methylphenyl)amino]-11H-pyrimido[4,5-b][1,5]benzodiazepin-6-ium chloride-benzene-1,2-diamine (1/1), C(19)H(19)N(6)(+).Cl(-).C(6)H(8)N(2), (II), the seven-membered ring in the cation adopts a boat conformation. The pyrimidine ring in (II) adopts a twist-boat conformation, but the corresponding ring in (I) is essentially planar. The amino groups of the benzene-1,2-diamine component of (II) are both pyramidal. The independent components of (I) are linked into complex sheets by a combination of N-H...O, N-H...N, N-H...Cl and O-H...Cl hydrogen bonds. In the crystal structure of (II), one N-H...N hydrogen bond and six independent N-H...Cl hydrogen bonds combine to link the components into complex sheets.
在2-氨基-4-(哌啶-1-基)-11H-嘧啶并[4,5-b][1,5]苯并二氮杂䓬-6-鎓氯化物一水合物（C₁₆H₁₉N₆⁺·Cl⁻·H₂O，(I)）和2-氨基-4-[甲基(2-甲基苯基)氨基]-11H-嘧啶并[4,5-b][1,5]苯并二氮杂䓬-6-鎓氯化物-苯-1,2-二胺（1/1）（C₁₉H₁₉N₆⁺·Cl⁻·C₆H₈N₂，(II)）中，阳离子中的七元环呈船式构象。(II)中的嘧啶环呈扭船式构象，但(I)中的相应环基本为平面构象。(II)中苯-1,2-二胺组分的氨基均为锥形。(I)的独立组分通过N-H...O、N-H...N、N-H...Cl和O-H...Cl氢键的组合连接成复杂的片层。在(II)的晶体结构中，一个N-H...N氢键和六个独立的N-H...Cl氢键结合将各组分连接成复杂的片层。
