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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Triclinic and monoclinic polymorphs of meso-(E,E)-1,1′-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder
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Triclinic and monoclinic polymorphs of meso-(E,E)-1,1′-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder

机译：介孔-（（E，E）-1,1'-[1,2-双（4-氯苯基）乙烷-1,2-二基]双（苯基二氮）的三斜和单斜多晶型物：高产合成产品，伴随的多态性和构型障碍

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Pyrazolidine-3,5-diones and their derivatives exhibit a wide range of biological activities. Seeking to explore the effect of combining a hydrocarbyl ring substituent, as present in sulfinpyrazone (used to treat gout), with a chlorinated aryl ring, as present in muzolimine (a diuretic), we explored the reaction between 1-phenylpyrazolidine-3,5-dione and 4-chlorobenzaldehyde under mildly basic conditions in the expectation of producing the simple condensation product 4-(4-chlorobenzylidene)-1-phenylpyrazolidine-3,5-dione. However, the reaction product proved to be meso-(E,E)-1,1′-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene), C26H20Cl2N4, and a tentative mechanism is proposed. Crystallization from ethanol produces two concomitant polymorphs, i.e. a triclinic form, (I), in the space group P, and a monoclinic form, (II), in the space group C2/c. In both polymorphs, the molecules lie across centres of inversion, but in (II), the molecules are subject to whole-molecule disorder equivalent to configurational disorder with occupancies of 0.6021?(19) and 0.3979?(19). There are no hydrogen bonds in the crystal structure of polymorph (I), but the molecules of polymorph (II) are linked by C—H...π(arene) hydrogen bonds into complex chains, which are further linked into sheets by C—H...N interactions.
机译：吡唑烷-3,5-二酮及其衍生物具有广泛的生物活性。为了探索将亚砜吡嗪（用于治疗痛风）中存在的烃基环取代基与间唑亚胺（利尿剂）中存在的氯化芳基环结合起来的作用，我们研究了1-苯基吡唑烷-3,5之间的反应期望在温和的碱性条件下制备2-二酮和4-氯苯甲醛，以生产简单的缩合产物4-（4-氯亚苄基）-1-苯基吡唑烷-3,5-二酮。但是，该反应产物证明为内消旋-（E，E）-1,1'-[1,2-双（4-氯苯基）乙烷-1,2-二基]双（苯基二氮烯），C26H20Cl2N4和一种暂定化合物提出了机制。从乙醇中结晶产生两种伴随的多晶型，即空间群P中的三斜晶型（I）和空间群C2 / c中的单斜晶型（II）。在这两种多晶型物中，分子都位于反转中心，但在（II）中，分子会遭受与构型无序等效的全分子无序，占有率为0.6021？（19）和0.3979？（19）。多晶型物（I）的晶体结构中没有氢键，但多晶型物（II）的分子通过CHH ...π（芳烃）氢键连接成复杂链，并通过C进一步连接成片-H ... N互动。

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