Guerain Mathieu, Correia Natalia T, Roca-Paixão Luisa, Chevreau Hubert, Affouard Frederic
Université de Lille, CNRS, INRAE, Centrale Lille, UMR 8207-UMET-Unité Matériaux et Transformations, F-59000 Lille, France.
Synchrotron SOLEIL, L Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette, France.
Acta Crystallogr C Struct Chem. 2024 Feb 1;80(Pt 2):37-42. doi: 10.1107/S2053229624000639. Epub 2024 Jan 28.
The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (CHNO·CHO) 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 P222 (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) Å.
通过粉末X射线衍射（PXRD）解析了卡马西平和S-萘普生新的1:1共晶体（CHNO·CHO）的晶体结构。PXRD图谱是在法国同步加速器SOLEIL的高分辨率光束线CRISTAL上测量的。使用蒙特卡罗模拟退火法解析结构，然后用Rietveld精修法进行精修。H原子的位置通过密度泛函理论（DFT）基态计算获得。其对称性为正交晶系，空间群为P222（编号19），晶格参数如下：a = 33.5486 (9)，b = 26.4223 (6)，c = 5.3651 (10) Å，V = 4755.83 (19) Å。
