2-phenyl-4-hydroxyphthalazin-1-one: A benzoannelated derivative of maleic hydrazide

被引：5

作者：

Becker, D ^{[1
]}

Botoshansky, P ^{[1
]}

Gasper, N ^{[1
]}

Herbstein, FH ^{[1
]}

Karni, M ^{[1
]}

机构：

[1] Technion Israel Inst Technol, Dept Chem, IL-32000 Haifa, Israel

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 1998年 / 54卷

关键词：

D O I：

10.1107/S0108768197015760

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：671 / 676

页数：6

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