title: Polymorphs and Versatile Solvates of 7-Hydroxyisoflavone.
abstract: 7-hydroxyisoflavone has been crystallized, identified, and characterized as 2 solvent-free conformational polymorphs and 5 solvates, which differ from each other in the mode of packing and in molecular conformation. All the 7 crystal structures were previously unreported. The conformational polymorphs and solvates were compared by Hirshfeld surface and fingerprint plot analysis and were spectroscopically characterized by powder X-ray diffraction, differential scanning calorimetry, and thermal gravimetric analysis. Hydrogen bond played an important role in the formation of polymorphs. From this study, we can predict that more solvates could be cultivated in other polarity solvents such as isopropanol or 2-butanol at appropriate conditions.
authors.affiliation: Beijing Key Laboratory of Polymorphic Drugs, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.
authors.forename: Ningbo
authors.initials: N
authors.lastname: Gong
authors.affiliation: Beijing Key Laboratory of Polymorphic Drugs, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.
authors.forename: Guoshun
authors.initials: G
authors.lastname: Zhang
authors.affiliation: Beijing Key Laboratory of Polymorphic Drugs, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.
authors.forename: Guimin
authors.initials: G
authors.lastname: Jin
authors.affiliation: Beijing City Key Laboratory of Drug Target Identification and Drug Screening, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China. Electronic address: dugh@imm.ac.cn.
authors.forename: Guanhua
authors.initials: G
authors.lastname: Du
authors.affiliation: Beijing Key Laboratory of Polymorphic Drugs, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China; Key Laboratory of Polymorph Pharmaceutical of Shandong Province, Tengzhou 277500, China. Electronic address: luy@imm.ac.cn.
authors.forename: Yang
authors.initials: Y
authors.lastname: Lu
mesh_terms: D019840:2-Propanol / Q000737:chemistry; D000998:Antiviral Agents / Q000737:chemistry*; D000440:Butanols / Q000737:chemistry; D003460:Crystallization; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007529:Isoflavones / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry
chemical_list: C582365:7-hydroxyisoflavone; D000998:Antiviral Agents; D000440:Butanols; D007529:Isoflavones; D012997:Solvents; C043958:2-butanol; D019840:2-Propanol
keywords: crystal polymorphism; crystal structure; crystallization; physical characterization; physicochemical properties; stability