Abstract

The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The compound C₁₇H₂₀N₆O₅, crystallizes in the monoclinic crystal system with space group P2₁/c having unit-cell parameters: a = 11.3123(8), b = 14.8291(10), c = 10.8777(8) Å, β = 102.943(7)°, and Z = 4. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R-value of 0.0496 for 2109 observed reflections. The molecules in the crystal are linked into infinite two-dimensional network by C−H⋅⋅⋅O, C−H⋅⋅⋅N, N−H⋅⋅⋅O, N−H⋅⋅⋅N, and C−H⋅⋅⋅π type of hydrogen bonds. Molecules are also reinforced by π⋅⋅⋅π interaction between ring B and ring C, respectively.

中文翻译：

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5,5'-（呋喃-2-基亚甲基）双（6-氨基-1,3-二甲基嘧啶-2,4（1H，3H）-二酮）的晶体结构

摘要

通过单晶X射线结构分析确定标题化合物的晶体结构。化合物C ₁₇ H ₂₀ N ₆ O ₅在具有单元格参数a = 11.3123（8），b = 14.8291（10），c = 10.8777（8 ）的空间群P 2 ₁ / c的单斜晶体系统中结晶。）Å，β= 102.943（7）°，Z =4。采用直接方法，使用在室温下收集的单晶X射线衍射数据解析晶体结构，并通过全矩阵最小二乘法将其精炼为最终结构。[R对于2109个观察到的反射，其值为0.0496。晶体中的分子通过C·H····O，C·H····N，N·H····O，NH······················································································ ⋅⋅⋅π型氢键。分子也分别通过环B和环C之间的π⋅⋅⋅π相互作用而增强。