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 1.4 4区工程技术 Q3 ENGINEERING, CHEMICAL

Periodica Polytechnica Chemical Engineering 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

Periodica Polytechnica Chemical Engineering ENGINEERING, CHEMICAL-

CiteScore

3.10

自引率

7.70%

发文量

审稿时长

>12 weeks

期刊介绍： The main scope of the journal is to publish original research articles in the wide field of chemical engineering including environmental and bioengineering.