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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structural Features of Four Tryptophan Metabolite-Picric Acid Molecular Complexes
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Structural Features of Four Tryptophan Metabolite-Picric Acid Molecular Complexes

机译：四种色氨酸代谢物-磷酸分子复合物的结构特征

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摘要

In order to elucidate the structural features of tryptophan metabolite-picric acid molecular interactions, crystal structures of four molecular complexes have been determined: (1) indole-3-acetamide-picric acid, CioHioN20.C6H3N307, Mr = 403.315, triclinic, PI, a = 8.027(3), b = 15.900(8), c = 7.176(2) A, a = 91.10(3), J3 = 106.76(3), 7 = 77.24(4)°, V = 854.4(6)A3, Z = 2, Dm = 1.547(3), Dx = 1.567gem3, n(CuKa) = 9.97 cm~(-1), F(000) = 416, T = 293 K, final R = 0.067 for 2497 observed reflections [Fo>33a(F0)]. (3) Indole-3-acetic acid-picric acid, C_(10)H_9NO_2.C_6H_3N_3O_7, Mr = 404.300, triclinic, PI, a = 7.628 (5), b = 16.715 (6), c = 6.850 (2) A, a = 93.78 (6), B = 99.96(7), 7 = 100.19(3)°, V = 842.5 (7) A3, Z = 2, Dm = 1.576(3), D = 1.593gem3, n(CuKa) = 10.75 cm~(-1), F(000) = 416, 71 = 293 K, final R = 0.079 for 1901 observed reflections [F0>33cr(F0)]. All crystal structures formed the stacking layers consisting of both molecules, where the indole and picric acid planes were stacked parallel, with an interplanar spacing of ca 3.4 A. Several types of indole ring-picric acid stacking modes were observed, depending on the hydrogen bond and/or electrostatic short contact patterns between the polar groups of both molecules. Including the crystal structures of picrates of L- and DL-tryptophans, serotonin and tryptamine so far analyzed, the structural features of tryptophan metabolite-picric acid molecular interactions have been summarized, especially for the aromatic stacking modes.
机译：为了阐明色氨酸代谢物-苦味酸分子相互作用的结构特征，已确定了四种分子配合物的晶体结构：（1）吲哚-3-乙酰胺-苦味酸CioHioN20.C6H3N307，Mr = 403.315，三斜晶，PI， a = 8.027（3），b = 15.900（8），c = 7.176（2）A，a = 91.10（3），J3 = 106.76（3），7 = 77.24（4）°，V = 854.4（6） A3，Z = 2，Dm = 1.547（3），Dx = 1.567gem3，n（CuKa）= 9.97 cm〜（-1），F（000）= 416，T = 293 K，最终的R = 0.067（观察到2497）反射[Fo> 3 3cr（F0）]所有晶体结构形成了由两个分子组成的堆叠层，其中吲哚和苦味酸平面平行堆叠，晶面间距为约3.4 A.根据两种分子极性基团之间的氢键和/或静电短接触模式，观察到几种类型的吲哚环-苦味酸堆积模式，包括L和DL色氨酸苦味酸盐的晶体结构。到目前为止，对5-羟色胺和色胺进行了分析，总结了色氨酸代谢物-苦味酸分子相互作用的结构特征，特别是对于芳香族堆积模式。

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