Two polymorphs and a sulfate of buprofezin: Crystal structure and Hirshfeld surface analysis. (15th November 2018)

• Record Type: Journal Article
• Authors: Zhu, Zhiying; Zhou, Yuming; Yao, Qingzhao; Sun, Baiwang; Wang, Mingliang; Zhong, Xi; Wang, Beibei; Xue, Yi; Chen, Xinchun
• Is Part Of: Polyhedron. Volume 155(2018)
• Page Start: 85
• Page End: 93
• Publication Date: 2018-11-15
• Subjects: Crystal structure -- Polymorph -- Salt -- X-ray -- Hirshfeld Surface; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2018.08.034
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: In this context, three compounds were obtained in different conditions by slow evaporation techniques. The crystal structures of compounds1 –3 have been solved through single-crystal X-ray diffraction, while other techniques (X-ray powder diffraction, Hirshfeld surfaces analysis, differential scanning calorimetry, thermo gravimetric analysis, Raman and Infrared Spectroscopies) have been used to characterize these products. Abstract: Two different polymorphic forms and a sulfate of buprofezin were obtained by slow evaporation technique. Among them, compound1 was formed in acetone solvent, while compounds2 –3 were gained with phosphoric acid and sulfuric acid in acetone solvent, respectively. The crystal structures of three compounds were characterized by the single-crystal X-ray diffraction, X-ray powder diffraction (XRD), Hirshfeld surface analysis, differential scanning calorimetry (DSC), thermo gravimetric analysis (TGA), Raman spectroscopy and Fourier-transform infrared spectra (FT-IR). The results revealed that the different forms had a significant effect on the crystal structures, melting points and the types of intermolecular interactions. Wherein, the melting points of the three compounds were all higher than the starting materials and follow the order of compound1 < compound2 < compound3 . The structure determination showed that the main intermolecular interactions experienced by buprofezin in compounds1 –3 were H–H, C–H, O–H and S–H intermolecular interactions. In addition, the experimental results of compounds1 –2 suggested that the nature of the polymorph of buprofezin that crystallizes from solution depends on the soluble additives.