Academic literature on the topic 'Supramolecular synthon'

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Journal articles on the topic "Supramolecular synthon"

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Chakraborty, Indrajit, Tusar Kanti Dutta, Sudipta Ray, Deepak Kumar, and Pathik Sahoo. "Integrating and Exploiting Molecular, Supramolecular, and Time Crystal Synthons in Advanced Synthesis." Crystals 14, no. 10 (2024): 901. http://dx.doi.org/10.3390/cryst14100901.

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Molecular reactions occur through functional groups that drive covalent synthesis. These reactions often proceed via catalytic processes, leading to the formation of time crystals, which can be integrated into shared molecules or reactions—a concept referred to as the time crystal synthon. The concept of time crystal synthons, introduced by Sahoo, pushes these ideas into the temporal realm, where molecular assemblies exhibit periodic behavior over time. This temporal aspect allows the creation of materials with unique functionalities, such as enhanced stability and responsiveness to external s
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Bolla, Geetha, Sudhir Mittapalli, and Ashwini Nangia. "Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals." IUCrJ 2, no. 4 (2015): 389–401. http://dx.doi.org/10.1107/s2052252515004960.

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The design of novel supramolecular synthons for functional groups relevant to drugs is an essential prerequisite for applying crystal engineering in the development of novel pharmaceutical cocrystals. It has been convincingly shown over the past decade that molecular level control and modulation can influence the physicochemical properties of drug cocrystals. Whereas considerable advances have been reported on the design of cocrystals for carboxylic acids and carboxamide functional groups, the sulfonamide group, which is a cornerstone of sulfa drugs, is relatively unexplored for reproducible h
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Saha, Subhankar, Somnath Ganguly, and Gautam R. Desiraju. "Graded IR Filters: Distinguishing Between Single and Multipoint NO2···I Halogen Bonded Supramolecular Synthons (P, Q, and R Synthons)." Australian Journal of Chemistry 67, no. 12 (2014): 1840. http://dx.doi.org/10.1071/ch14361.

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The NO2···I supramolecular synthon is a halogen bonded recognition pattern that is present in the crystal structures of many compounds that contain these functional groups. These synthons have been previously distinguished as P, Q, and R types using topological and geometrical criteria. A five step IR spectroscopic sequence is proposed here to distinguish between these synthon types in solid samples. Sets of known compounds that contain the P, Q, and R synthons are first taken to develop IR spectroscopic identifiers for them. The identifiers are then used to create graded IR filters that sieve
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Dubey, Ritesh, and Gautam R. Desiraju. "Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids." IUCrJ 2, no. 4 (2015): 402–8. http://dx.doi.org/10.1107/s2052252515009884.

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The crystallization of 28 binary and ternary cocrystals of quercetin with dibasic coformers is analyzed in terms of a combinatorial selection from a solution of preferred molecular conformations and supramolecular synthons. The crystal structures are characterized by distinctive O—H...N and O—H...O based synthons and are classified as nonporous, porous and helical. Variability in molecular conformation and synthon structure led to an increase in the energetic and structural space around the crystallization event. This space is the crystal structure landscape of the compound and is explored by
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Fedyanin, Ivan V., and Aida I. Samigullina. "Two Crystal Forms of 4′-Methyl-2,4-dinitrodiphenylamine: Polymorphism Governed by Conformational Flexibility of a Supramolecular Synthon." Crystals 13, no. 2 (2023): 296. http://dx.doi.org/10.3390/cryst13020296.

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Single crystals of two polymorphic forms of 4′-methyl-2,4-dinitrodiphenylamine were obtained by crystallization and characterized by X-ray diffraction analysis. One of the forms is non-centrosymmetric (space group P21212), while the second is centrosymmetric (space group P¯1) and contains two crystallographically independent molecules in the asymmetric unit. In both forms, the same supramolecular synthon, a dimer linked by bonding N-H···O, O···O, and C-H···O interactions were found. Despite nearly the same connectivity of the bonding interactions, the conformation of the supramolecular synthon
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Wang, Na, Xin Huang, Lihang Chen, et al. "Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine." IUCrJ 6, no. 6 (2019): 1064–73. http://dx.doi.org/10.1107/s2052252519012363.

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The disposition of functional groups can induce variations in the nature and type of interactions and hence affect the molecular recognition and self-assembly mechanism in cocrystals. To better understand the formation of cocrystals on a molecular level, the effects of disposition of functional groups on the formation of cocrystals were systematically and comprehensively investigated using cresol isomers (o-, m-, p-cresol) as model compounds. Consistency and variability in these cocrystals containing positional isomers were found and analyzed. The structures, molecular recognition and self-ass
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Sandhu, Bhupinder, Ann McLean, Abhijeet S. Sinha, John Desper, and Christer B. Aakerӧy. "Assessment of Computational Tools for Predicting Supramolecular Synthons." Chemistry 3, no. 2 (2021): 612–29. http://dx.doi.org/10.3390/chemistry3020043.

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The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites. Energy and informatics-based prediction models based on molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to the crystal structures of twelve pyrazole-based molecules. HBE, the most successful method, correctly predicted 100% of the experimentally observed p
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Thalladi, Venkat R., B. Satish Goud, Vanessa J. Hoy, Frank H. Allen, Judith A. K. Howard, and Gautam R. Desiraju. "Supramolecular synthons in crystal engineering. Structure simplification, synthon robustness and supramolecular retrosynthesis." Chemical Communications, no. 3 (1996): 401. http://dx.doi.org/10.1039/cc9960000401.

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Ganie, Arshid A., Thufail M. Ismail, P. K. Sajith, and Aijaz A. Dar. "Validation of the supramolecular synthon preference through DFT and physicochemical property investigations of pyridyl salts of organo-sulfonates." New Journal of Chemistry 45, no. 10 (2021): 4780–90. http://dx.doi.org/10.1039/d0nj05485b.

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Understanding of the supramolecular synthon competition is sparse and the synthon hierarchy studies are limited. Herein, we validate the synthon preferences in multi-functional organic precursor through DFT and crystallographic studies.
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Mukherjee, Arijit, Karuna Dixit, Siddhartha P. Sarma, and Gautam R. Desiraju. "Aniline–phenol recognition: from solution through supramolecular synthons to cocrystals." IUCrJ 1, no. 4 (2014): 228–39. http://dx.doi.org/10.1107/s2052252514012081.

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Aniline–phenol recognition is studied in the crystal engineering context in several 1:1 cocrystals that contain a closed cyclic hydrogen-bonded [...O—H...N—H...]2tetramer supramolecular synthon (II). Twelve cocrystals of 3,4,5- and 2,3,4-trichlorophenol with one of eight halogenated anilines have been characterized. Ten of these cocrystals contain an extended octamer synthon that is assembled with hydrogen bonding and π...π stacking that defines aLong-Range Synthon Aufbau Module(LSAM). The design strategy is, therefore, based on the construction and transferability of the LSAM, which is a dime
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Dissertations / Theses on the topic "Supramolecular synthon"

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Xu, Rui. "The phenyl-perfluorophenyl interaction as a supramolecular synthon for topochemical polymerizations /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=17718.

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Welideniya, Dhanushi Thathsara. "Supramolecular chemistry of small molecular fundamentals to drug–receptor applications." Diss., Kansas State University, 2015. http://hdl.handle.net/2097/19106.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeroy<br>A family of bis-pyridine based pharmaceutical active ingredients were synthesized and co-crystallized with four iodoperfluoroalkanes. Thirteen new crystal structures that are driven by I‧‧‧N(py) halogen bonds, are presented and compared with that of their hydrogen-bonded analogues. Halogen bonded co-crystals exhibit two different structural arrangements, as opposed to layered architectures observed in hydrogen bonded co-crystals. In order to explore the effect of aromatic stacking interactions on hydrogen and halogen b
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Shattock, Tanise R. "Crystal engineering of co-crystals and their relevance to pharmaceutical forms." [Tampa, Fla.] : University of South Florida, 2007. http://purl.fcla.edu/usf/dc/et/SFE0002101.

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Emery, Paul Ralph. "Multicomponent Cocrystals and Solid Solutions based on a Two-Point Hydrogen Bond Synthon." Digital WPI, 2009. https://digitalcommons.wpi.edu/etd-theses/102.

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Herein we describe a straight-forward and reproducible method for the preparation of homogeneous, multicomponent cocrystals and supramolecular solid solutions. We prepared these multicomponent materials based on small organic molecules that employ a two-point supramolecular hydrogen bond synthon. We report the creation and characterization of two, three, four, five, and seven component crystals containing a variety of 2-aminopyridines and monosubstituted benzoic acids. These systems exhibit the ability to accommodate multiple components in varying proportions while coordinating into an identic
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Bis, Joanna A. "Crystal engineering of organic compounds including pharmaceuticals." [Tampa, Fla] : University of South Florida, 2006. http://purl.fcla.edu/usf/dc/et/SFE0001424.

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Silva, Cameron Capeletti da. "Novas formas cristalinas do fármaco anti-HIV lamivudina com ácidos 1,2-dicarboxílicos: preparação, caracterização e solubilidade." Universidade Federal de Goiás, 2014. http://repositorio.bc.ufg.br/tede/handle/tede/3107.

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Submitted by Jaqueline Silva (jtas29@gmail.com) on 2014-09-19T19:05:02Z No. of bitstreams: 2 Silva, Cameron-2014-dissertação.pdf: 4685861 bytes, checksum: 35a25c14813b0206d3d9c8fa6c8bfdaf (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Jaqueline Silva (jtas29@gmail.com) on 2014-09-19T19:05:31Z (GMT) No. of bitstreams: 2 Silva, Cameron-2014-dissertação.pdf: 4685861 bytes, checksum: 35a25c14813b0206d3d9c8fa6c8bfdaf (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Made available in DSpace on
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Kavuru, Padmini. "Hierarchy of Supramolecular Synthons in the of Design Multi-Component Crystals." Scholar Commons, 2012. http://scholarcommons.usf.edu/etd/4096.

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Most of the biological systems in nature are sustained by molecular self-assemblies which are the finest examples of supramolecular architectures. Non-covalent interactions are key concepts which govern these molecular assemblies. Inspired by these examples crystal engineering emerged as an important tool in supramolecular chemistry which aids in the invention of new molecular structures with desired properties. Understanding of how the molecules interact at the molecular levels enables one to rationally design novel solid forms with modulated physicochemical properties. This feature of crysta
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Freeman, James D. "Amino acid ligand mimics : synthons for supramolecular self-assembled coordination compounds." Thesis, University of East Anglia, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.398796.

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Morales, Leslie Ann. "Crystal Engineering of Binary Compounds Containing Pharmaceutical Molecules." [Tampa, Fla.] : University of South Florida, 2003. http://purl.fcla.edu/fcla/etd/SFE0000166.

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Lu, Jianjiang. "Crystal engineering of metal-carboxylate based coordination polymers." [Tampa, Fla.] : University of South Florida, 2004. http://purl.fcla.edu/fcla/etd/SFE0000361.

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Book chapters on the topic "Supramolecular synthon"

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Desiraju, Gautam R. "The Supramolecular Synthon in Crystal Engineering." In Stimulating Concepts in Chemistry. Wiley-VCH Verlag GmbH & Co. KGaA, 2005. http://dx.doi.org/10.1002/3527605746.ch19.

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Nangia, Ashwini, and Gautam R. Desiraju. "Supramolecular Synthons and Pattern Recognition." In Topics in Current Chemistry. Springer Berlin Heidelberg, 1998. http://dx.doi.org/10.1007/3-540-69178-2_2.

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Nangia, Ashwini K. "Supramolecular Heterosynthon in High Bioavailability Drugs." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-9.

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Nangia, Ashwini K. "Crystal Engineering, Supramolecular Synthons, and Cocrystal Design." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-2.

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Nangia, Ashwini K. "Introduction to Supramolecular Chemistry and Crystal Engineering." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-1.

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Nangia, Ashwini K. "Other Applications of Cocrystals." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-10.

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Nangia, Ashwini K. "Controlling Polymorphism." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-8.

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Nangia, Ashwini K. "AI ML ChatGPT in Chemistry." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-11.

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Nangia, Ashwini K. "Applications of Pharmaceutical Cocrystals." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-5.

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Nangia, Ashwini K. "Continuous Manufacturing of Cocrystals and Salts." In Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties. CRC Press, 2024. http://dx.doi.org/10.1201/9781003260073-6.

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Conference papers on the topic "Supramolecular synthon"

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Sun, Changfeng, Yanyan Pang, and Ruixin Chen. "Supramolecular assembly by co-crystallization of fumaric acid with 1H-benzotriazole: crystal structure and synthon cooperation." In 2015 4th International Conference on Mechatronics, Materials, Chemistry and Computer Engineering. Atlantis Press, 2015. http://dx.doi.org/10.2991/icmmcce-15.2015.167.

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