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Phenylboronic acids in crystal engineering:Utility of the energetically unfavorable syn,syn-conformation in co-crystal design

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Science China Chemistry 2011年第12期54卷 1909-1919页

作者： VARUGHESE Sunil SINHA Shashi Bhushan DESIRAJU Gautam R. Solid State and Structural Chemistry Unit Indian Institute of Science

Phenylboronic acids can exist, in principle, in three different conformers （syn, syn; syn, anti and anti, anti） with distinct energy profiles. In their native state, these compounds prefer the energetically favored syn, anti-conformation. In molecular complexes, however, the functionality exhibits conformational diversity. In this paper we report a series of co-crystals, with N-donor compounds, prepared by a design strategy involving the synthons based on the syn, syn-conformation of the boronic acid functionality. For this purpose, we employed compounds with the 1,2-diazo fragment （alprazolam, 1H-tetrazole, acetazolamide and benzotriazole）, 1,10-phenanthroline and 2,2＇-bipyridine for the co-crystallization experiments. However, our study shows that the mere presence of the 1,2-diazo fragment in the coformer does not guarantee the successful formation of co-crystals with a syn, syn-conformation of the boronic acid.

关键词： crystal engineering phenylboronic acid supramolecular synthon conformational flexibility

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New Crystalline Forms of Mebendazole with n-Alkyl Carboxylic Acids Neutral and Ionic Status

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Chinese Journal of Chemistry 2013年第5期31卷 635-640页

作者： Jiamei Chen Tongbu Lu School of Pharmaceutical Sciences Sun Yat-Sen University Guangzhou Guangdong 510006 China MOE Key Laboratory of Bioinorganic and Synthetic Chemistry/State Key Laboratory of OptoelectronicMaterials and Technologies School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou Guangdong 510275 China

Structural information on the crystalline forms of mebendazole, an anti-parasitic drug, is limited, although three polymorphic forms of this drug have been reported. The present work investigates the structures and properties of different crystalline forms of mebendazole with a series of n-alkyl carboxylic acids, including trifluroacetic acid （1）, formic acid （2）, acetic acid （3）, propanoic acid （4）, butanoic acid （5）, valeric acid （6） and hexanoic acid （7）. These compounds were characterized by thermogravimetric analysis, IR spectra, as well as powder and single-crystal X-ray diffraction analysis. The R22（8） structural motif was detected in all the seven products, which was formed by a pair of N--H…O/O--H…N hydrogen bonds between mebendazole and carboxylic acid. Forms 3--7 were found to be neutral solvate, while in forms 1 and 2, proton transfer was observed from carboxylic acid to mebendazole.

关键词： crystal engineering hydrogen bond supramolecular synthon crystalline form mebendazole

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Theoretical and experimental cocrystal screening of temozolomide with a series of phenolic acids, promising cocrystal coformers

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Chinese Chemical Letters 2024年第5期35卷 407-417页

作者： Hongmei Yu Baoxi Zhang Meiju Liu Cheng Xing Guorong He Li Zhang Ningbo Gong Yang Lu Guanhua Du Beijing Key Laboratory of Polymorphic Drugs Institute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China Beijing City Key Laboratory of Drug Target Identification and Drug Screening Institute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China

The virtual cocrystal screening approach based on molecular electrostatic potential surface(MEPS)maps is a fast and feasible computational method to estimate the probability of cocrystal formation by calculating the difference in the interaction site pairing energies of monomers and that of their assemblies prior to experimental *** this paper,we report 12 cocrystal forms of temozolomide with mono-,di-,and trihydroxy benzoic acids,namely,3-hydroxy-,2,4-dihydroxy-,2,5-dihydroxy-,2,6-dihydroxy-,3,4-dihydroxy-,and 3,4,5-trihydroxy-benzoic acids,as well as benzoic acid,as pharmaceutical coformers for the first time.10 single crystals out of the 12 cocrystal forms were obtained and unequivocally determined by single-crystal X-ray diffraction,which clarified spatial arrangements,molecular conformations,and supramolecular *** further gains some insights into the sites of hydrogen bonding interactions for exploring combination patterns in these *** stability of TMZ was successfully achieved by cocrystallization with these acids.

关键词： Virtual Cocrystal Temozolomide supramolecular synthon Phenolic acid Stability

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Control Self-Assembly of Imidazole-Based Grid Architecture

Control Self-Assembly of Imidazole-Based Grid Architecture

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全国第十七届大环化学暨第九届超分子化学学术研讨会

作者： Bao-Ming Ji Dong-Sheng Deng Shao-Bin Miao College of Chemistry and Chemical Engineering Luoyang Normal University

＜正＞Self-assembly is a means of fabricating new materials with interesting properties.1 The design and synthesis of materials mainly depends on the natures of functional ***,precise control of self-assembly and the ... 详细信息

关键词： supramolecular synthon imidazole co-crystal crystal structure

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Flexible Building Blocks for Hydrogen-Bonding Directed Cocrystallization: Structural Diversity, Concomitant Polymorphs and synthon Prediction

Flexible Building Blocks for Hydrogen-Bonding Directed Cocry...

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中国化学会全国第十三届大环化学暨第五届超分子化学学术讨论会

作者： Zhi-Hui Zhang Xiu-Guang Wang Miao Du (College of Chemistry and Life Science Tianjin Normal University Tianjin 300074)

Two novel flexible dipyridyl building blocks are designed and applied in the two-point molecular recognition with carboxyl compounds. The competition of acid-acid/amide-amide homosynthons with acid-amide heterosynthons between different complementary functional groups is found to be equiponderant in generating the crystalline polymorphs with distinct supramolecular arrays.

关键词： supramolecular synthon Flexible building block Acid-base cocrystal

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