Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-02-01 Epub Date: 2024-01-28 DOI:10.1107/S2053229624000639

Mathieu Guerain, Natalia T Correia, Luisa Roca-Paixão, Hubert Chevreau, Frederic Affouard

引用次数: 0

Abstract

The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C₁₅H₁₂N₂O·C₁₄H₁₄O₃) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P2₁2₁2₁ (No. 19) and the following lattice parameters: a = 33.5486 (9), b = 26.4223 (6), c = 5.3651 (10) Å and V = 4755.83 (19) Å³.

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利用同步辐射高分辨率粉末 X 射线衍射测定由两种有效成分形成的新型共晶体的结构。

粉末 X 射线衍射（PXRD）解决了卡马西平和 S-萘普生（C15H12N2O-C14H14O3）1:1 共晶体的晶体结构问题。PXRD 图样是在同步加速器 SOLEIL（法国）的高分辨率光束线 CRISTAL 上测量的。采用蒙特卡罗模拟退火法求解了结构，然后用里特维尔德精炼法进行了细化。H 原子的位置是通过密度泛函理论（DFT）基态计算得到的。其对称性为正菱形，空间群为 P212121（19 号），晶格参数如下：a = 33.5486 (9)，b = 26.4223 (6)，c = 5.3651 (10) Å，V = 4755.83 (19) Å3。

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来源期刊

Acta Crystallographica Section C Structural Chemistry CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

1.60

自引率

12.50%

发文量

148

期刊介绍： Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.