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Construction of interesting organic supramolecular structures with synthons cooperation in the cocrystals of 1H-benzotriazole and hydroxybenzoic acids

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Science China Chemistry 2012年第12期55卷 2515-2522页

作者： WANG Lei ZHAO Lei XUE RuiYu LU XiFeng WEN YongHong YANG Yu Key Laboratory of Eco-chemical Engineering Ministry of Education College of Chemistry and Molecular Engineering Qingdao University of Science and TechnologyQingdao 266042China Lunan Institute of Coal Chemical Engineering Jining 272000China

Multifunctional molecules are capable of assembling via different supramolecular synthons, or hydrogen bond motifs, between the same or different functional groups, leading to the possibility of cocrystal. Utilization of the interplay of dimensionality （I-D, 2-D and 3-D）, orientation of functional groups of the building blocks, influence of rigid/flexible linking groups, and weak interactions provides an interesting route for the creation of novel supramolecular architectures in the crystal lattice. N-unsubstituted 1H-benzotriazole and carboxylic acid, being self-complementary molecules, offer a broad scope of study of binary compounds based on the complementary combination of H-bonding/donating sites. We report here the construction of three extended molecular networks in cocrystals of the carboxylic acid group of the acid and the 1H-benzotriazole triazole moiety. We have been able to identify four major supramolecualr synthons that would be helpful in the prediction of structural motifs for these kinds of studies. Interestingly, these heterosynthons are strikingly similar, to those of the homosynthons of the individual functional groups. The nature of the aza groups helps to enhance the overall volume of the crystal lattice thus lead- ing to the formation of various supramolecular assemblies. Thermal stability of these compounds has been investigated by thermogravimetric analysis （TGA） of mass loss.

关键词： co-crystals crystal structure supramolecular synthons 1H-benzotriazole

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Three-dimensional supramolecular architecture based on 4,4'-methylene-bis(benzenamine) and aromatic carboxylic acid guests:synthons cooperation,robust motifs and structural diversity

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Science China Chemistry 2012年第12期55卷 2523-2531页

作者： WANG Lei ZHAO Lei LIU Meng LIU FaQian XIAO Qiang HU ZhiQiang College of Chemistry and Molecular Engineering Qingdao University of Science and TechnologyQingdao 266042China Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces Zhejiang Normal UniversityJinhua 321004China

The two-component solid forms involving 4,4'-methylene-bis(benzenamine) included both salts and co-crystals,while 4,4'methylene-bis(benzenamine) crystallized exclusively as a salt,in agreement with the differences in the pK a *** of the crystal structures displayed either the neutral or the ionic form of the carboxylic acid-amino heterosynthon,and the similarity in crystal structures between the neutral and the ionized molecules makes the visual distinction between a salt and co-crystal dependent on the experimental location of the acidic proton.A variety of supramolecular hydrogen bonded motifs involving interactions between the aza molecules and carboxylic acid groups are observed rather than just the O-H···N/O-H···O *** motifs are identical in all the two compounds analyzed showing the robustness of these supramolecular *** all adducts,recognition between the constituents is established through either N-H···O and/or O-H···O/O-H···N pairwise hydrogen *** all adducts,COOH functional groups available on 1 and 2 interact with the N-donor *** COOH moieties in 1 forms only single N-H···O hydrogen bonds,whereas in 2,it forms pairwise O-H···N/N-H···O hydrogen *** supramolecular architectures are elegant and simple,with stacking of networks in 2,but a rather complex network with a threefold interpenetration pattern was found in *** stability of these compounds has been investigated by thermogravimetric analysis(TGA) of mass loss.

关键词： crystal structure salt co-crystal supramolecular synthons 4 4'-methylene-bis(benzenamine)

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Cocrystallization of N-donor type compounds with 5-sulfosalicylic acid:The effect of hydrogen-bonding supramolecular architectures

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Science China Chemistry 2012年第1期55卷 138-144页

作者： WANG Lei XU LingYan XUE RuiFeng LU XiFeng CHEN RuiXin TAO XuTang State Key Laboratory of Crystal Materials Shandong University Jinan 250100China Key Laboratory of Eco-chemical Engineering Ministry of Education College of Chemistry and Molecular Engineering Qingdao University of Science and TechnologyQingdao 266042China

Benzotriazole,N,N'-dimethylpiperazine and N-methylpiperazine were applied to crystallize with 5-sulfosalicylic acid(5-H2SSA),affording three new binary molecular cocrystals [(C6H6N3+).(C7H5O6S-)].H2O(1),[(C6H16N22+)1/2.(C7H5O6S-)].H2O(2) and [(C5H14N22+).(C7H5O6S-)2].3H2O(3) under general ***-transferring occurs from acid to nitrogen of N-donor compounds in all compounds 1,2 and *** of the hydrogen-bonding synthons and their effects on crystal packing were also presented in the context of crystal engineering and host-guest *** compound 1,1-D infinite chains are extended to a 2-D layered architecture via strong O-H...O hydrogen bonds and then to a 3-D network by N-H...O *** 2 and 3 both have the 1-D chain which is formed by O-H...O bonds and weak C-H...O hydrogen bonds.A common intramolecular S(6) [synthon I] ring is formed by the hydroxyl with the carboxyl group in all three compounds.

关键词： crystal engineering supramolecular synthons N-donor compounds 5-sulfosalicylic acid

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Co-crystals of non-steroidal anti-inflammatory drugs(NSAIDs):Insight toward formation,methods,and drug enhancement

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Particuology 2021年第5期19卷 227-241页

作者： Andre L.C.S.Nascimento Richard P.Fernandes Maxime D.Charpentier Joop H.ter Horst Flavio J.Caires Marius Chorilli Sao Paulo State University(UNESP) School of Pharmaceutical Sciences14800-903 AraraquaraSao PauloBrazil São Paulo State University(UNESP) Institute of Chemistry14800-060 AraraquaraSao PauloBrazil EPSRC Centre for Innovative Manufacturing in Continuous Manufacturing and Crystallisation University of StrathclydeGlasgowUK Sao Paulo State University(UNESP) School of Sciences17033-260 BauruSao PauloBrazil

Pharmaceutical co-crystals have been explored by many researchers as a strategy to optimize physicochemical properties of solid-state *** improvements of solubility,bioavailability,and the reduced tendency for phase transformation occurrence,are factors that highlight benefits of pharmaceutical co-crystals among other solid *** to the Biopharmaceutical Classification System(BCS),non-steroidal anti-inflammatory drugs(NSAIDs)are class Ⅱ drugs,which have low aqueous solubility and therefore co-crystallization has the potential to optimize NSAID product *** this review,we highlight the recent progress made on NSAIDs co-crystals,their co-formers,synthesis,methods and use,while we underline some promising results on in vitro and in vivo co-crystal properties.A celecoxib-tramadol co-crystal reaches phase Ⅲ clinical trials,showing greater analgesic activity than both individual *** aqueous solubility of the co-crystal formed between l-proline and diclofenac is very high in comparison with the pure *** co-crystals with urea and thiourea have an increase of drug release of almost 60%.Co-crystal design brings a new perspective in drug development since the co-former used can also be a biologically active component allowing to combine different anti-inflammatory drugs,which have an incredible spectrum of application due to the analgesic,anti-pyretic and anti-inflammatory properties.

关键词： Pharmaceutical co-crystals NSAIDs supramolecular synthons Co-crystal discovery Bioavailability

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Hydrogen-bonding directed cocrystallization of flexible piperazine with hydroxybenzoic acid derivatives:Structural diversity and synthon prediction

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Science China Chemistry 2012年第7期55卷 1228-1235页

作者： WANG Lei XUE RuiFeng XU LingYan LU XiFeng CHEN RuiXin TAO XuTang State Key Laboratory of Crystal Materials Shandong University Jinan 250100China Key Laboratory of Eco-chemical Engineering Ministry of Education College of Chemistry and Molecular Engineering Qingdao University of Science and Technology Qingdao 266042China

Four hydroxybenzoic acid building blocks, m-hydroxybenzoic acid, 2,4-dihydroxybenzoic acid, 2,5-dihydroxyterephthalic acid, and 5-hydroxyisophthalic acid, have been synthesized as robust cocrystallizing agents and employed in reactions with piperazine, including [（C4H12N2 2＋）.（C7H5O3-）2] （l）, [（CaH12N2 2＋）.（C7H5O4-）2] （2）, [（C4H12N2 2＋）.（C8H5O6 2- ）] （3）, and [（C4H12N2 2＋）1/2. （C8H5O5）] . 2H2O （4）. Hydrogen-bonded directed assemblies of four salts were validated by single-crystal X-ray diffraction analysis. In compounds 1-4, hydroxybenzoic acids are all deprotonated and piperazine molecules are all protonated to form piperazine dications and keep the chair conformation. Thermal stability of these compounds has been investigated.

关键词： crystal engineering supramolecular synthons piperazine hydroxybenzoic acid

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Co-crystallization of glycine anhydride with the hydroxybenzoic acids: Controlled formation of dimers via synthons cooperation and structural characterization

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Science China Chemistry 2012年第11期55卷 2381-2387页

作者： WANG Lei ZHAO Lei LIU WeiMing CHEN RuiXin GU YuanXiang YANG Yu Key Laboratory of Eco-Chemical Engineering Ministry of EducationCollege of Chemistry and Molecular EngineeringQingdao University of Science and TechnologyQingdao 266042China

The results of crystallographic analyses on 1：1 and 1：4 well-defined co-crystals formed between glycine anhydride and each of 4-hydroxybenzoic acid and 3,5-dihydroxybenzoic acid are described. Neutral molecules are connected via heteromeric O-H.-.O and N-H…O contacts leading to different packing arrangements of supramolecular chains. On the basis of the molec- ular structures of glycine anhydride and carboxylic acid guests, the hydrogen bonds are arranged to give centrosymmetric synthons V and VII which are noteworthy for their robustness. Hydrogen-bond interactions between glycine anhydride and aromatic acid provide sufficient driving force to direct molecular recognition and crystal packing. Utilization of the orientation of functional groups of the building blocks, the acidity, and weak interactions provides a route for the creation of novel supra- molecular architectures in the crystal lattice. Both two co-crystals contain the expected hydrogen-bonded motifs, and there has been no proton transfer from either of the two carboxylic acids to the aza compound moiety. This demonstrates that glycine anhydride is very capable of affecting the construction of binary co-crystals in a predictable and rationale manner. It is noted that synthons Ⅷ and IX are fairly large, but the real challenge in crystal engineering is to find a big enough synthon that occurs often enough. Thermal stability of these compounds has been investigated by thermogravimetric analysis （TGA） of mass loss.

关键词： co-crystals crystal structure supramolecular synthons glycine anhydride

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Multi-component hydrogen-bonding salts formed between imidazole and aromatic acids:synthons cooperation and crystal structures

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Science China Chemistry 2012年第10期55卷 2115-2122页

作者： WANG Lei ZHAO Lei LIU Meng CHEN RuiXin YANG Yu GU YuanXiang Key Laboratory of Eco-Chemical Engineering Ministry of EducationCollege of Chemistry and Molecular EngineeringQingdao University of Science and TechnologyQingdao 266042China

Imidazole base was crystallized with different aromatic carboxylic acids 2,4-dihydroxybenzoic acid, 5-chlorosalicylic acid, and 1,8-naphthalic acid, affording three new binary molecular organic salts of [(C 3 H 5 N 2 + )·(C 7 H 5 O 4 )] (1), [(C 3 H 5 N 2 + )·(C 7 H 4 O 3 Cl )] C 7 H 5 O 3 Cl (2), and [(C 3 H 5 N 2 + ) (C 12 H 7 O 4 )] (3). Proton transfer occurs from the COOH of carboxylic acid to nitrogen of imidazole in all complexes (1-3), leading to the hydrogen bond N-H…O in all structures. To our knowledge, the recognition pattern between the carboxylic acid group and imidazole (acid-imidazole synthon) is less well-studied so far. The cooperation among COOH, COO and imidazolium cation functional groups for the observed hydrogen bond synthons is examined in the three structures. Generally, the strong N-H…O and O-H…O hydrogen bonds define supramolecular architecture and connectivity within chains, while weaker C-H…O hydrogen bonds play the dominant role in controlling the interactions between layers in these novel organic salts. Thermal stability of these compounds has been investigated by thermogravimetric analysis (TGA) of mass loss.

关键词： crystal engineering supramolecular synthons imidazole organic salts

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