Shishkina Svetlana V, Shishkin Oleg V, Ukrainets Igor V, Tkach Andrei A, Grinevich Lina A
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 25;65(Pt 8):o1984. doi: 10.1107/S1600536809026816.
The asymmetric unit of the title compound, 4C(20)H(22)N(4)O(5)·2C(2)H(6)O·CH(4)O, contains two pyridine-3-carboxyl-ate mol-ecules, one ethanol mol-ecule and one methanol mol-ecule disordered about in a centre of symmetry. The pyridinone ring, the carbamide group and the bicyclic fragment in both independent mol-ecules are planar within 0.03 Å due to the formation of intra-molecular O-H⋯O and N-H⋯O hydrogen bonds. The formation of these latter inter-actions also causes the redistribution of the electron density within the hydroxy-pyridone fragment, with the result that some bonds are elongated compared with values in the literature and some others are shorter. In the crystal phase, the pyridine-3-carboxyl-ate mol-ecules form layers parallel to (010), which are inter-linked through hydrogen bonds mediated by the bridging solvate mol-ecules. A terminal ethyl group in one of the mol-ecules is disordered over two sites of equally occupancy.
标题化合物4C(20)H(22)N(4)O(5)·2C(2)H(6)O·CH(4)O的不对称单元包含两个吡啶-3-羧酸酯分子、一个乙醇分子和一个甲醇分子，甲醇分子在对称中心处无序排列。由于分子内O-H⋯O和N-H⋯O氢键的形成，两个独立分子中的吡啶酮环、脲基和双环片段在0.03 Å范围内呈平面状。这些相互作用的形成还导致了羟基吡啶酮片段内电子密度的重新分布，结果是与文献中的值相比，一些键被拉长，而另一些键则变短。在晶相中，吡啶-3-羧酸酯分子形成平行于(010)的层，这些层通过桥连溶剂化分子介导的氢键相互连接。其中一个分子中的一个末端乙基在两个占有率相等的位置上无序排列。
