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Journal articles on the topic 'Synthon'

Author: Grafiati

Published: 4 June 2021

Last updated: 10 March 2023

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1

Koča, Jaroslav. "A mathematical model of the synthon." Collection of Czechoslovak Chemical Communications 53, no. 5 (1988): 1007–17. http://dx.doi.org/10.1135/cccc19881007.

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A mathematical model of the synthon is suggested. The term synthon is used to denote one or several molecules or their part(s) with free valences. The notion of isomeric synthons on a set of atoms A and that of the Family of Isomeric Synthons FIS(A) are introduced. Matrix operators are defined for modelling the elementary steps of reorganization of electrons during reactions. A new notion of the reaction distance of isomeric synthons is introduced as the smallest number of elementary steps of reorganization of electrons during the reaction transforming one synthon into another.

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2

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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3

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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4

Garg, Utsav, Yasser Azim, Aranya Kar, and Chullikkattil P. Pradeep. "Cocrystals/salt of 1-naphthaleneacetic acid and utilizing Hirshfeld surface calculations for acid–aminopyrimidine synthons." CrystEngComm 22, no. 17 (2020): 2978–89. http://dx.doi.org/10.1039/d0ce00106f.

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5

Koča, Jaroslav. "A graph model of the synthon." Collection of Czechoslovak Chemical Communications 53, no. 12 (1988): 3108–18. http://dx.doi.org/10.1135/cccc19883108.

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A graph model of the synthon (SR-graph) is devised and a procedure for the construction of the minimal graphs of reactions of synthons (SR-graphs) is suggested. Chemical examples illustrating the application of this model are given.

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6

Bombicz, Petra, Tobias Gruber, Conrad Fischer, Edwin Weber, and Alajos Kálmán. "Fine tuning of crystal architecture by intermolecular interactions: synthon engineering." CrystEngComm 16, no. 18 (2014): 3646–54. http://dx.doi.org/10.1039/c3ce42387e.

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The term “synthon engineering” is introduced for the directed manipulation of the molecular packing architecture including the system of secondary interactions caused by the respectively fine tuned synthons.

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7

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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8

Sarma, Bipul, and Basanta Saikia. "Hydrogen bond synthon competition in the stabilization of theophylline cocrystals." CrystEngComm 16, no. 22 (2014): 4753–65. http://dx.doi.org/10.1039/c3ce42332h.

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In the preparation of theophylline cocrystals, phenol coformers facilitate water assimilation due to their weaker O–H⋯N(imidazole) synthon. The presence of –COOH prevents water incorporation and provides added physical stability at high humidity. This study shows the feasibility of cocrystal design of an API to tune physical properties based on hydrogen bond synthons.

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9

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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10

Malytskyi, Volodymyr, Juliette Moreau, Maité Callewaert, et al. "Synthesis and Characterization of Conjugated Hyaluronic Acids. Application to Stability Studies of Chitosan-Hyaluronic Acid Nanogels Based on Fluorescence Resonance Energy Transfer." Gels 8, no. 3 (2022): 182. http://dx.doi.org/10.3390/gels8030182.

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Hyaluronic acid (HA) was functionalized with a series of amino synthons (octylamine, polyethylene glycol amine, trifluoropropyl amine, rhodamine). Sodium hyaluronate (HAs) was first converted into its protonated form (HAp) and the reaction was conducted in DMSO by varying the initial ratio (−NH2 (synthon)/COOH (HAp)). HA derivatives were characterized by a combination of techniques (FTIR, 1H NMR, 1D diffusion-filtered 19F NMR, DOSY experiments), and degrees of substitution (DSHA) varying from 0.3% to 47% were determined, according to the grafted synthon. Nanohydrogels were then obtained by ion

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11

Saraswatula, Viswanadha G., Mukhtar A. Bhat, Pradeep Kumar Gurunathan, and Binoy K. Saha. "Comparison of pyridyl and pyridyl N-oxide groups as acceptor in hydrogen bonding with carboxylic acid." CrystEngComm 16, no. 22 (2014): 4715–21. http://dx.doi.org/10.1039/c3ce42449a.

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The propensity of carboxyl⋯pyridyl synthon is more than carboxyl⋯pyridyl N-oxide synthon, but carboxyl⋯pyridyl N-oxide synthon forms shorter hydrogen bond than carboxyl⋯pyridyl synthon. Carboxyl⋯pyridyl N-oxide synthon containing systems might show better solubility than the corresponding carboxyl⋯pyridyl synthon containing systems.

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12

Bartashevich, Ekaterina, Sergey Sobalev, Yury Matveychuk, and Vladimir Tsirelson. "Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl3-, Br3-, I3-synthons." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 4 (2020): 514–23. http://dx.doi.org/10.1107/s2052520620006113.

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The inner-crystal quantum electronic pressure was estimated for unstrained C6Cl6, C6Br6, and C6I6 crystals and for those under external compression simulated from 1 to 20 GPa. The changes in its distribution were analyzed for the main structural elements in considered crystals: for triangles of the typical halogen bonds assembled in Hal3-synthons, where Hal = Cl, Br, I; for Hal...Hal stacking interactions, as well as for covalent bonds. Under simulated external compression, the quantum electronic pressure in the intermolecular space reduces as the electron density increases, indicating spatial

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13

Kenfack Tsobnang, Patrice, Armelle Tsamo Tontsa, Yves Alain Mbiangué, et al. "Contributions of secondary alcohol–ketone O—H...O=C and furan–acetate Csp 2—H...OOC synthons to the supramolecular packings of two bioactive molecules." Acta Crystallographica Section C Structural Chemistry 77, no. 6 (2021): 312–20. http://dx.doi.org/10.1107/s2053229621005209.

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The crystal structures of rubescin D (1, C26H30O5) and monadelphin A (2, C30H36O11), bioactive molecules of the vilasinin and gedunin classes of limonoids, respectively, are reported for the first time and the synthons affecting their crystal packings are analyzed on the basis of their occurrences in molecules in the Cambridge Structural Database that share the same moieties. Rubescin D, 1, crystallizes in the space group P21 and its molecular structure consists of three six-membered rings A, C and D having, respectively, envelope, twist-boat and half-chair conformations, and three five-member

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14

Jindřich, Jindřich, Antonín Holý, and Hana Dvořáková. "Synthesis of N-(3-Fluoro-2-phosphonomethoxypropyl) (FPMP) Derivatives of Heterocyclic Bases." Collection of Czechoslovak Chemical Communications 58, no. 7 (1993): 1645–67. http://dx.doi.org/10.1135/cccc19931645.

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A new group of compounds has been prepared: N-(3-fluoro-2-phosphonomethoxypropyl) (FPMP) derivatives of purine and pyrimidine bases which exhibit a significant selective activity against a broad spectrum of retroviruses. Racemic N-(3-fluoro-2-phosphonomethoxypropyl) derivatives of adenin (V), guanine (IX), cytosine (XIII), 2,6-diaminopurine (XXI), 3-deazaadenin e(XVII), xanthine (X) and hypoxanthin (VI) were prepared from the corresponding N-(3-fluoro-2-hydroxypropyl) derivatives after protection of amino group at the heterocyclic ring by selective benzoylation, reaction with diisopropyl p-tol

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15

Kovalenko, S. N., V. P. Chernykh, Ya V. Belokon, et al. "Use of synthetic equivalents of dipolar [C2] 2/2+ -synthons for synthesis of biologically active heterocyclic assemblies with coumarin links." Kazan medical journal 76, no. 3 (1995): 189–93. http://dx.doi.org/10.17816/kazmj100584.

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Within the synthon approach the analysis of synthetical potential of the dipolar [C2] 2/2+ - synthons is performed. The possible reaction pathways of cyclization of the dipolar electrophilic [C2]22+-synthons with the dipolar nucleophilic [SN]32-, [SN]42-, [CN]32-, [N2]32--synthons are determined. As synthetical equivalents of [C2]22+-synthons, 3-(-bromoacetyl) coumarins are chosen. On the basis of the new and improved methods of syntheseis two- and threelink biologically active assemlies of cycles with terminal coumarin links containing thriazole, indolizine, azoindolizine, 1, 3, 4-thiadiazine

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16

Lautens, Mark, and Heather Lam. "Recent Advances in Transition-Metal-Catalyzed (4+3)-Cycloadditions." Synthesis 52, no. 17 (2020): 2427–49. http://dx.doi.org/10.1055/s-0039-1690875.

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A (4+3)-cycloaddition combines a four-atom synthon and three-atom synthon to form seven-membered rings. In the past decade, many improvements have been made to this class of cycloaddition, including excellent diastereo- and enantioselectivities, both intra- and intermolecularly. Through the strategic use of transition-metal catalysts, acids, bases, and organocatalysts, it is possible to perform the cycloaddition on a variety of substrates, generating novel seven-membered rings. With these advances, (4+3)-cycloaddition has also been applied to the synthesis of biologically relevant compounds an

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17

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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18

Madhavi, N. N. L., Gautam R. Desiraju, Claire Bilton, Judith A. K. Howard, and Frank H. Allen. "Crystal engineering in the gem-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-trans-1,4-diethynylcyclohexa-2,5-diene-1,4-diols." Acta Crystallographica Section B Structural Science 56, no. 6 (2000): 1063–70. http://dx.doi.org/10.1107/s0108768100011496.

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Structures of the title compounds are all mediated by strong cooperative arrangements of O—H...O hydrogen bonds, supported by a variety of weaker interactions which affect the type of O—H...O synthon that is formed. The tetrafluoro compound contains hexameric O—H...O synthons in a supramolecular chair conformation, together with C≡C—H...F interactions. However, the tetrachloro and tetrabromo compounds both form tetrameric O—H...O synthons. This dominant pattern is supported by halogen...halogen interactions having one C—Cl[Br]...Cl[Br] angle close to 180° and the other close to 90°, and by C≡C

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19

Santiago de Oliveira, Yara, Wendell Saraiva Costa, Poliana Ferreira Borges, Maria Silmara Alves de Santana, and Alejandro Pedro Ayala. "The design of novel metronidazole benzoate structures: exploring stoichiometric diversity." Acta Crystallographica Section C Structural Chemistry 75, no. 5 (2019): 483–95. http://dx.doi.org/10.1107/s2053229619003838.

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The use of supramolecular synthons as a strategy to control crystalline structure is a crucial factor in developing new solid forms with physicochemical properties optimized by design. However, to achieve this objective, it is necessary to understand the intermolecular interactions in the context of crystal packing. The feasibility of a given synthon depends on its flexibility to combine the drug with a variety of coformers. In the present work, the imidazole–hydroxy synthon is investigated using as the target molecule benzoylmetronidazole [BZMD; systematic name 2-(2-methyl-5-nitro-1H-imidazol

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20

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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21

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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22

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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23

Suess, Daniel L. M., Ingmar Bürstel, Liliana De La Paz, et al. "Cysteine as a ligand platform in the biosynthesis of the FeFe hydrogenase H cluster." Proceedings of the National Academy of Sciences 112, no. 37 (2015): 11455–60. http://dx.doi.org/10.1073/pnas.1508440112.

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Hydrogenases catalyze the redox interconversion of protons and H2, an important reaction for a number of metabolic processes and for solar fuel production. In FeFe hydrogenases, catalysis occurs at the H cluster, a metallocofactor comprising a [4Fe–4S]H subcluster coupled to a [2Fe]H subcluster bound by CO, CN–, and azadithiolate ligands. The [2Fe]H subcluster is assembled by the maturases HydE, HydF, and HydG. HydG is a member of the radical S-adenosyl-l-methionine family of enzymes that transforms Fe and l-tyrosine into an [Fe(CO)2(CN)] synthon that is incorporated into the H cluster. Althou

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24

Esposito, Davide. "The masked synthon." Nature Catalysis 4, no. 10 (2021): 809. http://dx.doi.org/10.1038/s41929-021-00693-z.

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25

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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26

Bredikhin, Alexander A., Robert R. Fayzullin, Aidar T. Gubaidullin, and Zemfira A. Bredikhina. "Intermolecular Hydrogen Bonding in Alpha-Hydroxy Carboxylic Acids Crystals: Connectivity, Synthons, Supramolecular Motifs." Crystals 12, no. 10 (2022): 1479. http://dx.doi.org/10.3390/cryst12101479.

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Synthon theory underlies the analysis and empirical prediction of the crystal structure. Supramolecular synthons (SMSs) formed by intermolecular hydrogen bonds, such as carboxylic R22(8) and C11(4) and alcoholic C11(2) ones, are among the most popular. The subject of this publication is the identification of specific synthons in alpha-hydroxycarboxylic acids (AHAs) crystals, in which carboxyl and alcohol fragments are present simultaneously. A series of 11 single-enantiomeric and racemic crystals of substituted lactic acids, the simplest chiral AHA family, were prepared and studied by the sing

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27

Hützler, Wilhelm Maximilian, and Michael Bolte. "Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine." Acta Crystallographica Section C Structural Chemistry 74, no. 1 (2018): 21–30. http://dx.doi.org/10.1107/s2053229617017181.

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Doubly and triply hydrogen-bonded supramolecular synthons are of particular interest for the rational design of crystal and cocrystal structures in crystal engineering since they show a high robustness due to their high stability and good reliability. The compound 5-methyl-2-thiouracil (2-thiothymine) contains an ADA hydrogen-bonding site (A = acceptor and D = donor) if the S atom is considered as an acceptor. We report herein the results of cocrystallization experiments with the coformers 2,4-diaminopyrimidine, 2,4-diamino-6-phenyl-1,3,5-triazine, 6-amino-3H-isocytosine and melamine, which co

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28

Rajkumar, Madhu, and Gautam R. Desiraju. "Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol." IUCrJ 8, no. 2 (2021): 178–85. http://dx.doi.org/10.1107/s2052252520016589.

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A synthetic strategy for the formation of stoichiometric quaternary and nonstoichiometric quinary solids is outlined. A series of 2-nitroresorcinol-based quaternary cocrystals were developed from binary precursors in two conceptual stages. In the first stage, ternary solids are synthesized based on the structural inequivalence at two recognition sites in the binary. In the second stage, the ternary is homologated into a stoichiometric quaternary based on the same concept. Any cocrystal without an inequivalence becomes a synthetic dead end. The combinatorial approach involves lower cocrystal sy

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29

Torubaev, Yury V., and Aida S. Samigullina. "Long-Range Supramolecular Synthon Isomerism: Insight from a Case Study of Vinylic Tellurium Trihalides Cl(Ph)C=C(Ph)TeX3 (X = Cl, I)." Chemistry 4, no. 1 (2022): 196–205. http://dx.doi.org/10.3390/chemistry4010017.

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A slight modification of the synthetic procedure resulted in a new (Cc) polymorph of vinylic tellurium-trichloride Z-Cl(Ph)C=C(Ph)TeCl3 (1, β-form) which is stabilized by Te⋯Cl chalcogen bonds, assembling its molecules into the zigzag chains. Such a packing motive is in contrast to the known (Pca21) polymorph of Z-Cl(Ph)C=C(Ph)TeCl3 (1, α-form, CCDC refcode: BESHOW), which is built upon Te⋯π(Ph) chalcogen bonded chains. We noted a similar case of [Te⋯halogen] vs. [Te⋯π(Ph)] supramolecular synthon polymorphism in its triiodide congener Z-Cl(Ph)C=CPh(TeI3) (2, α and β-polymorphic forms). Quantum

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30

Dubey, Ritesh, Mysore S. Pavan, Tayur N. Guru Row, and Gautam R. Desiraju. "Crystal landscape in the orcinol:4,4′-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters." IUCrJ 1, no. 1 (2013): 8–18. http://dx.doi.org/10.1107/s2052252513024421.

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Polymorphism in the orcinol:4,4′-bipyridine cocrystal system is analyzed in terms of a robust convergent modular phenol...pyridine supramolecular synthon. Employing theSynthon Based Fragments Approach(SBFA) to transfer the multipole charge density parameters, it is demonstrated that the crystal landscape can be quantified in terms of intermolecular interaction energies in the five crystal forms so far isolated in this complex system. There are five crystal forms. The first has an open, divergent O—H...N based structure with alternating orcinol and bipyridine molecules. The other four polymorph

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31

Han, Yang, Qiang Fu, Peng Zhang, Hongyu Guan, and Fang Guo. "Acid–ammonium heterodimer and N(ammonium)–H...N(pyridine) synthon preference in three salts of nicotinic acid with (1R,2R)-1,2-diphenylethylenediamine." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 2 (2019): 219–26. http://dx.doi.org/10.1107/s2052520619000477.

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Nicotinic acid (NA), known as vitamin B3, has been widely studied in pharmaceutical science. Herein, three salts derived from NA and (1R,2R)-1,2-diphenylethylenediamine (DPEN), including one solvent-free salt (DPEN)(NA)2 and two solvated salts, (DPEN)(NA)2(EA) and (DPEN)(NA)2(ACN) (EA: ethyl acetate, ACN: acetonitrile), have been obtained and characterized by solid-state techniques. By the investigation of single-crystal structures, the synthons, acid–ammonium heterodimer and Nammonium—H...Npyridine between functional groups of 1,2-diphenylethylenediammonium and NA are revealed and further ide

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32

Tius, Marcus A., Jorge Gomez-Galeno, and Javid H. Zaidi. "A bifunctional anthraquinone synthon." Tetrahedron Letters 29, no. 52 (1988): 6909–12. http://dx.doi.org/10.1016/s0040-4039(00)88472-5.

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33

Kusuma, Aris Perdana, Sundani Nurono Soewandhi, Rachmat Mauludin, et al. "Energetics of carboxylic acid–pyridine heterosynthon revisited: A computational study of intermolecular hydrogen bond domination on phenylacetic acid–nicotinamide cocrystals." Open Chemistry 20, no. 1 (2022): 949–57. http://dx.doi.org/10.1515/chem-2022-0207.

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Abstract Carboxylic acid–pyridine heterosynthon (CPHS) is one of the most common synthons found in cocrystal packing. Phenylacetic acid (PYC)–nicotinamide (NIC) (PYCNIC) cocrystals were used as a computational model to assess the most important factor in the emergence of the synthon. Geometry optimization was carried out on every possible two molecules of PYC–NIC conformation based on B3LYP-D3BJ/6-311G (d,p). Various energetic parameters, including total energy, interaction energy, and hydrogen bond energy, were used to compare the existing conformation to the putative conformation. The confor

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34

Nguyen, Vi T., Marcia L. Scudder, A. Noman M. M. Rahman, Roger Bishop, and Donald C. Craig. "New Aryl Edge - Edge Packing Interactions Involving the N-Oxide Functional Group." Australian Journal of Chemistry 52, no. 11 (1999): 1047. http://dx.doi.org/10.1071/ch99087.

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The X-ray crystal structures of 5b,6,12b,13-tetrahydropentaleno[1,2-b:4,5-b´]diquinoline 5,12-dioxide (5) and (6α,7α,14α,15α)-7,15-dibromo-6,7,14,15-tetrahydro-6,14-methanocycloocta[1,2-b:5,6-b´]diquinoline 5,13- dioxide (6) reveal two new packing modes of potential importance as supramolecular synthons for molecular assembly. Both involve intermolecular edge–edge association of an aryl ring and an N-oxide functionality. One is a bifurcated Ar–H···O(N)···H–Ar interaction which on repetition gives infinite chains of the molecules. The second is a 10-membered centrosymmetric dimer also involving

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35

Torubaev, Yury V., and Ivan V. Skabitsky. "Crystals at a Carrefour on the Way through the Phase Space: A Middle Path." Molecules 26, no. 6 (2021): 1583. http://dx.doi.org/10.3390/molecules26061583.

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Multiple supramolecular functionalities of cyclic α-alkoxy tellurium-trihalides (including Te---O, Te---X (X = Br, I) and Te---π(C=C) supramolecular synthons) afford rich crystal packing possibilities, which consequently results in polymorphism or Z’ > 1 crystal structures. Example of three crystal forms of cyclohexyl-ethoxy-tellurium-trihalides, one of which combines the packing of two others, affords a unique model to observe the supramolecular synthon evolution at the early stages of crystallization, when crystals on the way find themself at a carrefour between the evolutionally close ro

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Bolla, Geetha, and Ashwini Nangia. "Binary and ternary cocrystals of sulfa drug acetazolamide with pyridine carboxamides and cyclic amides." IUCrJ 3, no. 2 (2016): 152–60. http://dx.doi.org/10.1107/s2052252516000543.

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A novel design strategy for cocrystals of a sulfonamide drug with pyridine carboxamides and cyclic amides is developed based on synthon identification as well as size and shape match of coformers. Binary adducts of acetazolamide (ACZ) with lactams (valerolactam and caprolactam, VLM, CPR), cyclic amides (2-pyridone, labeled as 2HP and its derivatives MeHP, OMeHP) and pyridine amides (nicotinamide and picolinamide, NAM, PAM) were obtained by manual grinding, and their single crystals by solution crystallization. The heterosynthons in the binary cocrystals of ACZ with these coformers suggested a

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Popsavin, Velimir, Ostoja Beric, Mirjana Popsavin, János Csanádi, Stevan Lajšic, and Dušan Miljković. "Stereospecific Synthesis of (-)-allo-Muscarine from D-Glucose: Novel Routes to the Key Chiral Synthon." Collection of Czechoslovak Chemical Communications 62, no. 5 (1997): 809–15. http://dx.doi.org/10.1135/cccc19970809.

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The key chiral synthon in a novel synthesis of (-)-allo-muscarine from D-glucose has been prepared by three independent routes. The most efficient one includes a four-step conversion via the 4-O-benzoyl derivatives of starting 2,5-anhydro-3,5-di-O-methanesulfonyl-L-idose ethylene acetal (2a) into 2,5-anhydro-3,6-dideoxy-L-lyxo-hexose ethylene acetal (4b). The intermediate 4b was efficiently converted into the chiral synthon 2,5-anhydro-4-O-benzoyl-3,6-dideoxy-L-arabino-hexose (4c) by Mitsunobu reaction.

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Cross, Jason P., and Peter G. Sammes. "A useful 8-hydroxyquinoline synthon." Journal of Chemical Research 2003, no. 11 (2003): 704–5. http://dx.doi.org/10.3184/030823403322863003.

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Sarma, B., and A. Nangia. "Synthon polymorphism in dihydroxybenzoic acids." Acta Crystallographica Section A Foundations of Crystallography 64, a1 (2008): C449. http://dx.doi.org/10.1107/s0108767308085590.

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Weise, A. "Synthesis simulation by synthon substitution." Journal of Chemical Information and Modeling 30, no. 4 (1990): 490–91. http://dx.doi.org/10.1021/ci00068a022.

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Jayatilaka, Dylan, Samuel Thompson, Sajesh Thomas, Peter Spackman, and Mark Spackman. "Quantum mechanical synthon interaction energies." Acta Crystallographica Section A Foundations and Advances 73, a2 (2017): C682. http://dx.doi.org/10.1107/s205327331708891x.

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Taber, Douglass F., John H. Green, Wei Zhang, and Renhua Song. "Preparation of acis-Isoprostane Synthon." Journal of Organic Chemistry 65, no. 17 (2000): 5436–39. http://dx.doi.org/10.1021/jo000565d.

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Wenschuh, Eberhard, Thomas Hoffmann, and Dirk Walther. "Schwefeldioxid als Ligand und Synthon." Zeitschrift für Chemie 24, no. 10 (2010): 385–86. http://dx.doi.org/10.1002/zfch.19840241014.

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Fedyanin, Ivan V., Valentina A. Karnoukhova, and Konstantin A. Lyssenko. "Conformational analysis of a supramolecular synthon: a case study of 8-hydroxyquinoline." CrystEngComm 20, no. 5 (2018): 652–60. http://dx.doi.org/10.1039/c7ce01928a.

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Lewis, Michael, Charles L. Barnes, and Rainer Glaser. "The supramolecular architecture of 4-aminoacetophenone (1-(4-fluorophenyl)ethylidene)hydrazone hydrate. Double T-contacts and extremely low-density water layers in a mixed azine." Canadian Journal of Chemistry 76, no. 10 (1998): 1371–78. http://dx.doi.org/10.1139/v98-171.

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The crystal structure of unsymmetrical azine 4-aminoacetophenone (1-(4-fluorophenyl)ethylidene)hydrazone hydrate, 1·H2O, was determined. Comparison to the X-ray structures of the symmetrical 4-fluoro- and 4-aminoacetophenone azines, 2 and 3, respectively, reinforces the view of the azine bridge as a conjugation stopper. The focus of the analysis lies with the supramolecular architecture. The structure demonstrates azines as double T-contact synthons and suggests that novel L-type arene-arene contacts also might play a significant role in the supramolecular architecture. The absence of inter-wa

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Bauzá, Antonio, Antonio Frontera, and Tiddo J. Mooibroek. "1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon." Physical Chemistry Chemical Physics 18, no. 3 (2016): 1693–98. http://dx.doi.org/10.1039/c5cp06350g.

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Pozo, Iago, Agustín Cobas, Diego Peña, Enrique Guitián, and Dolores Pérez. "1,7-Naphthodiyne: a new platform for the synthesis of novel, sterically congested PAHs." Chemical Communications 52, no. 32 (2016): 5534–37. http://dx.doi.org/10.1039/c6cc01214k.

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Shikhaliyev, Namiq Q., Maxim L. Kuznetsov, Abel M. Maharramov, et al. "Noncovalent interactions in the design of bis-azo dyes." CrystEngComm 21, no. 34 (2019): 5032–38. http://dx.doi.org/10.1039/c9ce00956f.

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Dominikowska, Justyna. "Halogen-bonded haloamine trimers – modelling the X3 synthon." Physical Chemistry Chemical Physics 22, no. 38 (2020): 21938–46. http://dx.doi.org/10.1039/d0cp03352a.

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Dubey, Ritesh, Niyaz A. Mir, and Gautam R. Desiraju. "Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)." IUCrJ 3, no. 2 (2016): 102–7. http://dx.doi.org/10.1107/s2052252515023957.

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A synthetic strategy is outlined whereby a binary cocrystal may be developed in turn into a ternary and finally into a quaternary cocrystal. The strategy hinges on the concept of the long-range synthon Aufbau module (LSAM) which is a large supramolecular synthon containing more than one type of intermolecular interaction. Modulation of these interactions may be possible with the use of additional molecular components so that higher level cocrystals are produced. We report six quaternary cocrystals here. All are obtained as nearly exclusive crystallization products when four appropriate solid c

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