Tvedte Laura M, Smith Kenneth L, Patterson Eric V, Baughman Russell G
Department of Chemistry, Truman State University, Kirksville, MO 63501-4221, USA.
Acta Crystallogr C. 2010 Mar;66(Pt 3):o101-3. doi: 10.1107/S0108270110000181. Epub 2010 Feb 3.
The crystal structure of the title compound, C(13)H(15)N(3)O(3) x C(3)H(7)NO, was determined as part of a larger project focusing on creatinine derivatives as potential pharmaceuticals. The molecule is essentially planar, in part because of intramolecular hydrogen bonding. Inversion-related pairs of molecules result from intermolecular hydrogen bonding. The pi systems of 2-amino-5-(3,4-dimethoxybenzylidene)-1-methylimidazol-4(5H)-one and an inversion-related molecule overlap slightly, indicating a small amount of pi-pi stacking. Bond lengths, angles and torsion angles are consistent with similar structures, except in the imidazolone ring near the doubly bonded C atom, where significant differences occur.
作为一个以肌酸酐衍生物作为潜在药物的更大项目的一部分，确定了标题化合物C(13)H(15)N(3)O(3)·C(3)H(7)NO的晶体结构。该分子基本呈平面状，部分原因是分子内氢键的作用。分子间氢键导致形成了具有反演关系的分子对。2-氨基-5-(3,4-二甲氧基亚苄基)-1-甲基咪唑-4(5H)-酮与一个具有反演关系的分子的π体系略有重叠，表明存在少量的π-π堆积。键长、键角和扭转角与类似结构一致，但在双键碳原子附近的咪唑酮环处存在显著差异。
