Mahieu Aurélien, Willart Jean François, Guerain Mathieu, Derollez Patrick, Danéde Florence, Descamps Marc
Université de Lille, F-59000 Lille, UMET (Unité Matériaux et Transformations), UMR CNRS 8207 F-59650 Villeneuve d'Ascq, France.
Acta Crystallogr C Struct Chem. 2018 Mar 1;74(Pt 3):321-324. doi: 10.1107/S2053229618001845. Epub 2018 Feb 21.
Two new crystalline polymorphs of the widely used antifungal drug griseofulvin (phases II and III), which originate from the crystallization of the melt, have been detected recently. The crystal structure of phase II of griseofulvin {systematic name: (2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex-2-ene]-3,4'-dione}, CHClO, has been solved by powder X-ray diffraction (PXRD). The PXRD pattern of this new phase was recorded at room temperature using synchrotron radiation. The starting structural model was generated by a Monte Carlo simulated annealing method. The final structure was obtained through Rietveld refinement with soft restraints for interatomic bond lengths and angles, except for the aromatic ring, where a rigid-body constraint was applied. The symmetry is orthorhombic (space group P222) and the asymmetric unit contains two molecules.
最近发现了广泛使用的抗真菌药物灰黄霉素的两种新晶型多晶型物（II期和III期），它们源自熔体结晶。已通过粉末X射线衍射（PXRD）解析了灰黄霉素II期的晶体结构{系统名称：(2S,6'R)-7-氯-2',4,6-三甲氧基-6'-甲基-3H,4'H-螺[1-苯并呋喃-2,1'-环己-2-烯]-3,4'-二酮}，CHClO。该新相的PXRD图谱在室温下使用同步辐射记录。起始结构模型通过蒙特卡罗模拟退火方法生成。最终结构通过Rietveld精修获得，除芳香环采用刚体约束外，对原子间键长和键角采用软约束。其对称性为正交晶系（空间群P222），不对称单元包含两个分子。
