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首页> 外文期刊>Journal of chemical crystallography >Spectroscopic studies and structure of 4-(3-benzoylthioureido)benzoic acid
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Spectroscopic studies and structure of 4-(3-benzoylthioureido)benzoic acid

机译：4-（3-苯甲酰基硫脲基）苯甲酸的光谱研究和结构

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摘要

4-(3-Benzoylthioureido)benzoic acid has been synthesized from the reaction of 4-aminobenzoic acid with benzoyl isothiocyanate. The title compound has been characterized by elemental analysis, MS, FT-IR, ~1H-NMR, ~(13)C-NMR and UV-Visible techniques. The structure of the compound has also been examined crystallographically. The title compound crystallizes in the triclinic space group P-1 with a = 3.969(1), b = 13.039(1), c = 13.504(1) ?, α = 96.50(1)°, β = 92.25(1)°, γ = 94.94(1), V = 691.0(1) ?~3 and D _x = 1.444 g cm~(-3), respectively. The crystal structure has been solved by direct methods and refined by full-matrix least squares and found R _1 = 0.031 and wR _2 = 0.081 for 2909 observed reflections [I > 2σ(I)]. Graphical Abstract: Thiourea and its derivatives have been widely used in research and technological applications such as in the pharmaceutical industry, as catalysts in chemical reactions and for extraction of toxic metals using a solid supported liquid membrane system. Furthermore these compounds have been used as ligands in the formation of metal complexes. In these complexes thiourea and its derivatives are coordinated to a metal ion either by the N or S atoms, by both of them or by other donor atoms available in the molecule. It has been shown to exist as tautomeric forms due to intramolecular proton shifts between the thioketo-sulfur and the amine-nitrogen, via intramolecular hydrogen bonding N-H???S or S-H???N. [Figure not available: see fulltext.]
机译：由4-氨基苯甲酸与异硫氰酸苯甲酰基酯的反应合成了4-（3-苯甲酰基硫脲基）苯甲酸。通过元素分析，MS，FT-IR，〜1H-NMR，〜（13）C-NMR和UV-Visible技术表征了标题化合物。该化合物的结构也已通过晶体学检查。标题化合物在三斜空间群P-1中以a = 3.969（1），b = 13.039（1），c = 13.504（1）α，α= 96.50（1）°，β= 92.25（1）°结晶。 ，γ＝ 94.94（1），V ＝ 691.0（1）〜3，D_x ＝ 1.444g·cm（-3）。晶体结构已通过直接方法解决，并通过全矩阵最小二乘法精修，发现对于2909个观察到的反射，R _1 = 0.031和wR _2 = 0.081 [I>2σ（I）]。图形摘要：硫脲及其衍生物已广泛用于研究和技术应用中，例如在制药工业中，用作化学反应中的催化剂以及使用固相支持的液膜系统萃取有毒金属的方法。此外，这些化合物已经用作金属络合物形成中的配体。在这些络合物中，硫脲及其衍生物通过N或S原子，它们两者或分子中可用的其他供体原子与金属离子配位。由于硫代酮硫磺和胺氮之间的分子内质子转移，通过分子内氢键合N-H + S或S-H-N，它已显示为互变异构形式。 [图不可用：请参见全文。]

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