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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >2-phenyl-4-hydroxyphthalazin-1-one: A benzoannelated derivative of maleic hydrazide
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2-phenyl-4-hydroxyphthalazin-1-one: A benzoannelated derivative of maleic hydrazide

机译：2-苯基-4-羟基酞嗪-1-酮：马来酰肼的苯甲酰化衍生物

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摘要

The monoclinic crystals (space group P2(1)/a, Z = 8) of 2-phenyl-4-hydroxyphthalazin-1-one, C14H10N2O2, have two independent molecules (A and B) in the asymmetric unit. Both occur as the lactim-lactam (hydroxy-one) structure, which is also found in the parent molecule maleic hydrazide (both triclinic and monoclinic polymorphs), dichloromaleic hydrazide and luminol (3-aminophthalhydrazide). The molecular arrangement is based on strings of alternating A and B molecules linked by hydroxyl ... carbonyl hydrogen bonds, with only van der Waals interactions between adjacent strings. Comparison is made of the measured bond lengths for (monoclinic) maleic hydrazide and values from high-level ab initio calculations, and reasonably good agreement is obtained, with indications of improvements when allowance is made for electron correlation and hydrogen bonding. [References: 34]
机译：2-苯基-4-羟基酞嗪-1-酮C14H10N2O2的单斜晶体（空间群P2（1）/ a，Z = 8）在不对称单元中具有两个独立的分子（A和B）。两者均以内酰胺-内酰胺（羟基一）结构存在，也存在于母体分子马来酰肼（三斜和单斜晶型），二氯马来酰肼和鲁米诺（3-氨基邻苯二甲酰肼）中。分子排列基于通过羟基...羰基氢键连接的交替的A和B分子串，相邻串之间只有范德华相互作用。比较了（单斜晶系）顺丁烯二酰肼的测得键长和高水平的从头算计算得出的值，并获得了相当好的一致性，并表示在考虑电子相关性和氢键的情况下有所改进。 [参考：34]

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