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首页> 外文期刊>Crystallography reports >X-ray Mapping in Heterocyclic Design: VII. Diffraction Study of the Structure of N-Pyridoneacetic Acid and the Product of Its Intramolecular Dehydration
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X-ray Mapping in Heterocyclic Design: VII. Diffraction Study of the Structure of N-Pyridoneacetic Acid and the Product of Its Intramolecular Dehydration

机译：杂环设计中的X射线映射：VII。 N-吡啶酮乙酸的结构及其分子内脱水产物的衍射研究

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摘要

The structure of pyridoneacetic acid C_7H_7N_1O_3 (I) is determined by the single-crystal X-ray diffraction technique. The crystals of I are monoclinic, a = 7.4502(15) A, b = 10.006(6) A, c = 9.960(3) A, β = 109.96(2)°, Z = 4, and space group P2_1/c. The structure of pyridoneacetic acid is solved by the direct method and refined by the least-squares procedure in the anisotropic approximation to R = 0.0387. The structure of the product of its intramolecular dehydration, C_7H_6N_1O_2B_1F_4 (II) , is determined by the grid search procedure and refined by the Reitveld method (R_p = 0.045, R_(wp) = 0.58, R_e = 0.026, and χ~2 = 4.69). The crystals of II are monoclinic, a = 10.4979(3) A, b = 11.4467(3) A, c = 7.6027 (1) A, β = 100.83(2)°, Z = 4, and space group P2_1. The system of two conjugated heterocycles is planar.
机译：吡啶酮乙酸C_7H_7N_1O_3（I）的结构通过单晶X射线衍射技术确定。 I的晶体是单斜晶体，a = 7.4502（15）A，b = 10.006（6）A，c = 9.960（3）A，β= 109.96（2）°，Z = 4，并且空间群P2_1 / c。吡啶酮乙酸的结构通过直接方法求解，并通过最小二乘法在各向异性近似中精炼到R = 0.0387。分子内脱水产物C_7H_6N_1O_2B_1F_4（II）的结构通过网格搜索过程确定，并通过Reitveld方法精炼（R_p = 0.045，R_（wp）= 0.58，R_e = 0.026和χ〜2 = 4.69 ）。 II的晶体是单斜晶体，a = 10.4979（3）A，b = 11.4467（3）A，c = 7.6027（1）A，β= 100.83（2）°，Z = 4，空间群P2_1 / n。两个共轭杂环的系统是平面的。

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