4,4′-亚甲二安替比林的结晶形态:无水形态的结晶单元，由DASH程序包从实验室粉末XRD图中得到

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-10-16 DOI:10.3311/ppch.22950

Dorottya Fruzsina Bánhegyi, János Madarász, Elemér Fogassy, Emese Pálovics, György Pokol

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引用次数: 0

摘要

摘要采用DASH软件包，利用先前单晶x射线结构测定(CSD代码FADDIY和FADDIY01)的晶体坐标，利用粉末x射线衍射对无水化合物二安提比林基甲烷(CAS注册号1251-85-0)的晶体单位细胞结构进行了建模。无水化合物的单元胞属于单斜空间群P21/a，单元胞参数为a = 14.604, b = 9.858, c = 14.509 Å， β = 95.56°，V = 2078.9 Å3, Z = 4, Z ' = 1。通过FT-IR光谱和热行为的比较，证实了水化程度和固态结构的差异，而1H-和13C核磁共振光谱显示了它们的分子特性。

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Crystalline Forms of 4,4'-Methylenediantipyrine: Crystallographic Unit Cell for the Anhydrous Form, from Laboratory Powder XRD Pattern by DASH Program Package

Crystalline unit cell structure of anhydrous title compound, diantipyrinylmethane (CAS Registry No. 1251-85-0), a substance usually obtained as a by-product in Mannich type reactions of antipyrine, has been modelled by the help of powder X-ray diffraction, applying the DASH software package and crystal coordinates coming from former single crystal X-ray structure determinations (CSD codes FADDIY and FADDIY01) of its monohydrate. The unit cell of the anhydrate compound belongs to the monoclinic space group P21/a, with unit cell parameters of a = 14.604, b = 9.858, c = 14.509 Å, β = 95.56 °, V = 2078.9 Å3, Z = 4, Z ' = 1. Comparisons of FT-IR spectrum and thermal behavior of the anhydrous and monohydrated forms confirm differences in degree of hydration and solid state structure, while those of 1H- and 13C NMR-spectra show their molecular identity.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.