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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Eight salt forms of sulfadiazine
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Eight salt forms of sulfadiazine

机译：磺胺嘧啶的八种盐形式

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摘要

Proton transfer to the sulfa drug sulfadiazine [systematic name: 4-amino-N-(pyrimidin-2-yl)benzenesulfonamide] gave eight salt forms. These are the monohydrate and methanol hemisolvate forms of the chloride (2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium chloride monohydrate, C10H11N4O2S+·Cl?·H2O, (I), and 2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium chloride methanol hemisolvate, C10H11N4O2S+·Cl?·0.5CH3OH, (II)); a bromide monohydrate (2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium bromide monohydrate, C10H11N4O2S+·Br?·H2O, (III)), which has a disordered water channel; a species containing the unusual tetraiodide dianion [bis(2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium) tetraiodide, 2C10H11N4O2S+·I42?, (IV)], where the [I4]2? ion is located at a crystallographic inversion centre; a tetrafluoroborate monohydrate (2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium tetrafluoroborate monohydrate, C10H11N4O2S+·BF4?·H2O, (V)); a nitrate (2-{[(4-azaniumylphenyl)sulfonyl]azanidyl}pyrimidin-1-ium nitrate, C10H11N4O2S+·NO3?, (VI)); an ethanesulfonate {4-[(pyrimidin-2-yl)sulfamoyl]anilinium ethanesulfonate, C10H11N4O2S+·C2H5SO3?, (VII)}; and a dihydrate of the 4-hydroxybenzenesulfonate {4-[(pyrimidin-2-yl)sulfamoyl]anilinium 4-hydroxybenzenesulfonate dihydrate, C10H11N4O2S+·HOC6H4SO3?·2H2O, (VIII)}. All these structures feature alternate layers of cations and of anions where any solvent is associated with the anion layers. The two sulfonate salts are protonated at the aniline N atom and the amide N atom of sulfadiazine, a tautomeric form of the sulfadiazine cation that has not been crystallographically described before. All the other salt forms are instead protonated at the aniline group and on one N atom of the pyrimidine ring. Whilst all eight species are based upon hydrogen-bonded centrosymetric dimers with graph set R22(8), the two sulfonate structures also differ in that these dimers do not link into one-dimensional chains of cations through NH3-to-SO2 hydrogen-bonding interactions, whilst the other six species do. The chloride methanol hemisolvate and the tetraiodide are isostructural and a packing analysis of the cation positions shows that the chloride monohydrate structure is also closely related to these.
机译：质子转移到磺胺类药物磺胺嘧啶[系统名称：4-氨基-N-（嘧啶-2-基）苯磺酰胺]得到八种盐形式。这些是氯化物（2-{[（（4-氮杂基苯基）磺酰基]氮杂基}嘧啶-1-氯化铵一水合物，C10H11N4O2S +·Cl2·H2O，（I）和2-{[（ （4-（A））;（4-（A））;（4-氮杂唑基苯基）磺酰基]氮杂}基}嘧啶-1-氯氯化半溶剂合物，C10H11N4O2S +·Cl2·0.5CH3OH，（II））;溴化物一水合物（2-{[（（4-氮杂基苯基）磺酰基]氮杂烷基}嘧啶-1-溴化一水合物，C10H11N4O2S +·Br·H2O，（III）），其水道无序;含有不寻常的四碘化物二价阴离子[双（2-{[（（4-氮杂基苯基）磺酰基]氮杂基}嘧啶-1-基）四碘化物，2C10H11N4O2S +·I42′，（IV）]，其中[I4] 2？离子位于晶体反转中心;四氟硼酸酯一水合物（2-{[（（4-氮杂基苯基）磺酰基]氮杂烷基}嘧啶-1-四氟硼酸酯一水合物，C10H11N4O2S +·BF4→·H2O，（V））;硝酸盐（2-{[（（4-氮杂基苯基）磺酰基]氮杂基}嘧啶-1-硝酸硝酸盐，C10H11N4O2S +·NO3，（VI））;乙磺酸盐{4-[（嘧啶-2-基）氨磺酰基]苯磺酸乙磺酸铵，C10H11N4O2S +·C2H5SO3α，（VII）};和4-羟基苯磺酸盐的二水合物{4-[（嘧啶-2-基）氨基磺酰基]苯胺4-羟基苯磺酸盐的二水合物，C10H11N4O2S +·HOC6H4SO3··2H2O，（VIII）}。所有这些结构均具有交替的阳离子层和阴离子层，其中任何溶剂均与阴离子层缔合。两种磺酸盐在磺胺嘧啶的苯胺N原子和酰胺N原子上质子化，磺胺嘧啶阳离子的互变异构形式以前在晶体学上没有描述。相反，所有其他盐形式都在苯胺基和嘧啶环的一个N原子上质子化。尽管所有八个物种均基于具有图集R22（8）的氢键结合的质心二聚体，但两个磺酸盐结构也不同，因为这些二聚体不会通过NH3-SO2氢键相互作用连接到一维阳离子链上，而其他六个物种都可以。氯化物半溶剂化物和四碘化物是同构的，阳离子位置的堆积分析表明，氯化物一水合物的结构也与它们密切相关。

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