Acta Crystallographica Section C Structural Chemistry最新文献

{"title":"Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","authors":"Alan R Kennedy, Jennifer B A Kirkhouse, Karen M McCarney, Olivier Puissegur","doi":"10.1107/S2053229624001293","DOIUrl":"10.1107/S2053229624001293","url":null,"abstract":"<p><p>The structures of five ammonium salt forms of monosulfonated azo dyes, derivatives of 4-(2-phenyldiazen-1-yl)benzenesulfonate, with the general formula [NH₄][O₃S(C₆H₄)NN(C₆H₃)RR']·XH₂O [R = OH, NH₂ or N(C₂H₄OH)₂; R' = H or OH] are presented. All form simple layered structures with alternating hydrophobic (organic) and hydrophilic (cation, solvent and polar groups) layers. To assess for isostructural behaviour of the ammonium cation with M⁺ ions, the packing of these structures is compared with literature examples. To aid this comparison, the corresponding structures of four potassium salt forms of the monosulfonated azo dyes are also presented herein. Of the five ammonium salts it is found that three have isostructural equivalents. In two cases this equivalent is a potassium salt form and in one case it is a rubidium salt form. The isostructurality of ion packing and of unit-cell symmetry and dimensions tolerates cases where the ammonium ions form somewhat different interaction types with coformer species than do the potassium or rubidium ions. No sodium salt forms are found to be isostructural with any ammonium equivalent. However, similarities in the anion packing within a single hydrophobic layer are found for a group that consists of the ammonium and rubidium salt forms of one azo anion species and the sodium and silver salt forms of a different azo species.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10913082/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139734194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogen-bonding interactions in 5-fluorocytosine-urea (2/1), 5-fluorocytosine-5-fluorocytosinium 3,5-dinitrosalicylate-water (2/1/1) and 2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic acid (1/1).","authors":"Marimuthu Sangavi, Narayanasamy Kumaraguru, Ray J Butcher, Colin D McMillen","doi":"10.1107/S2053229624000615","DOIUrl":"10.1107/S2053229624000615","url":null,"abstract":"<p><p>Three new compounds, namely, 5-fluorocytosine-urea (2/1), 2C₄H₄FN₃O·CH₄N₂O, (I), 5-fluorocytosine-5-fluorocytosinium 3,5-dinitrosalicylate-water (2/1/1), 2C₄H₄FN₃O·C₄H₅FN₃O⁺·C₇H₂N₂O₇^-·H₂O, (II), and 2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic acid (1/1), C₆H₄ClNO₂·C₅H₆ClN₃, (III), have been synthesized and characterized by single-crystal X-ray diffraction. In compound (I), 5-fluorocytosine (5FC) molecules A and B form two different homosynthons [R₂²(8) ring motif], one formed via N-H...O hydrogen bonds and the second via N-H...N hydrogen bonds. In addition to this interaction, a sequence of fused-ring motifs [R₂¹(6), R₃³(8), R₂²(8), R₄³(10) and R₂²(8)] are formed, generating a supramolecular ladder-like hydrogen-bonded pattern. In compound (II), 5FC and 5-fluorocytosinium are linked by triple hydrogen bonds, generating two fused-ring motifs [R₂²(8)]. The neutral 5FC and protonated 5-fluorocytosinum cation form a dimeric synthon [R₂²(8) ring motif] via N-H...O and N-H...N hydrogen bonds. On either side of the dimeric synthon, the neutral 5FC, 5-fluorocytosinium cation, 3,5-dinitrosalicylate anion and water molecule are hydrogen bonded through N-H...O, N-H...N, N-H...OW and OW-HW...O hydrogen bonds, forming a large ring motif [R₁₀¹⁰(56)], leading to a three-dimensional supramolecular network. In compound (III), 2-amino-4-chloro-6-methylpyrimidine (ACP) interacts with the carboxylic acid group of 6-chloronicotinic acid via N-H...O and O-H...O hydrogen bonds, generating an R₂²(8) primary ring motif. Furthermore, the ACP molecules form a base pair via N-H...N hydrogen bonds. The primary motif and base pair combine to form tetrameric units, which are further connected by Cl...Cl interactions. In addition to this hydrogen-bonding interaction, compounds (I) and (III) are further enriched by π-π stacking interactions.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139562675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"(+)-Cedrol hemihydrate: a natural product derived from drying eastern red cedar (Juniperus virginiana) wood.","authors":"Bryan C Chakoumakos, Xiaoping Wang","doi":"10.1107/S2053229624000780","DOIUrl":"10.1107/S2053229624000780","url":null,"abstract":"<p><p>Cedrol-like compounds are of pharmacological interest due to their diverse range of medicinal effects and are used globally in traditional medicines and cosmetics. Many cedrol tautomers are known from molecular studies but few have been studied in crystalline form by X-ray diffraction. Acicular white crystals collected from the wood of eastern red cedar (Juniperus virginiana) are determined to be (+)-cedrol hemihydrate, namely, (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,5]undecan-8-ol hemihydrate, C₁₅H₂₆O·0.5H₂O, a novel packing of two unique cedrol molecules (Z' = 2) with a single water molecule [space group P2₁2₁2₁; a = 6.1956 (1), b = 14.5363 (1), and c = 30.9294 (4) Å]. The hydrogen bonding forms a one-dimensional spiral chain running along the a axis, following the chirality of the cedrol molecule, through hydrogen-bonding interactions with a right-handed helical configuration in graph-set notation Δ-C₃³(6) > a > c > b. The crystal packing and symmetry are different from crystalline isocedrol due to the different hydrogen-bonding geometry.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139569411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis.","authors":"Peter Leonard, Aigui Zhang, Simone Budow-Busse, Constantin Daniliuc, Frank Seela","doi":"10.1107/S2053229624000457","DOIUrl":"10.1107/S2053229624000457","url":null,"abstract":"<p><p>α-D-2'-Deoxyribonucleosides are products of the γ-irradiation of DNA under oxygen-free conditions and are constituents of anomeric DNA. They are not found as natural building blocks of canonical DNA. Reports on their conformational properties are limited. Herein, the single-crystal X-ray structure of α-D-2'-deoxyadenosine (α-dA), C₁₀H₁₃N₅O₃, and its conformational parameters were determined. In the crystalline state, α-dA forms two conformers in the asymmetric unit which are connected by hydrogen bonds. The sugar moiety of each conformer is arranged in a `clamp'-like fashion with respect to the other conformer, forming hydrogen bonds to its nucleobase and sugar residue. For both conformers, a syn conformation of the nucleobase with respect to the sugar moiety was found. This is contrary to the anti conformation usually preferred by α-nucleosides. The sugar conformation of both conformers is C2'-endo, and the 5'-hydroxyl groups are in a +sc orientation, probably due to the hydrogen bonds formed by the conformers. The formation of the supramolecular assembly of α-dA is controlled by hydrogen bonding and stacking interactions, which was verified by a Hirshfeld and curvedness surface analysis. Chains of hydrogen-bonded nucleobases extend parallel to the b direction and are linked to equivalent chains by hydrogen bonds involving the sugar moieties to form a sheet. A comparison of the solid-state structures of the anomeric 2'-deoxyadenosines revealed significant differences of their conformational parameters.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10844955/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139511455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.","authors":"Mathieu Guerain, Natalia T Correia, Luisa Roca-Paixão, Hubert Chevreau, Frederic Affouard","doi":"10.1107/S2053229624000639","DOIUrl":"10.1107/S2053229624000639","url":null,"abstract":"<p><p>The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C₁₅H₁₂N₂O·C₁₄H₁₄O₃) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P2₁2₁2₁ (No. 19) and the following lattice parameters: a = 33.5486 (9), b = 26.4223 (6), c = 5.3651 (10) Å and V = 4755.83 (19) ų.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10844954/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139569414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid.","authors":"Abigail A Whittington, Alison R Keimowitz, Joseph M Tanski","doi":"10.1107/S2053229623010288","DOIUrl":"10.1107/S2053229623010288","url":null,"abstract":"<p><p>Hydraulic fracking exposes shale plays to acidic hydraulic fracking fluid (HFF), releasing toxic uranium (U) along with the desired oil and gas. With no existing methods to ensure U remains sequestered in the shale, this study sought to add organic ligands to HFF to explore potential U retention in shale plays. To test this possibility, incubations were set up in which uranyl acetate and one organic bipyridine ligand (either 2,2'-, 2,3'-, 2,4'-, or 4,4'-bipyridine) were added to pristine HFF as the crystallization medium. After several months and complete evaporation of all volatiles, bulk yellow crystalline material was obtained from the incubations, three of which yielded crystals suitable for single-crystal analysis, resulting in two novel structures and a high-quality structure of a previously described compound. The UO₂^VI acetate complexes bis(acetato-κ²O,O')(2,2'-bipyridine-κ²N,N')dioxidouranium(VI), [U(C₂H₃O₂)₂O₂(C₁₀H₈N₂)₂] or [2,2'-bipyridine]U^VIO₂(CH₃CO₂)₂, (I), and bis(acetato-κ²O,O')(2,4'-bipyridine-κN^1')dioxidouranium(VI), [U(C₂H₃O₂)₂O₂(C₁₀H₈N₂)₂] or [2,4'-bipyridine]₂U^VIO₂(CH₃CO₂)₂, (III), contain eight-coordinate U^VI in a pseudo-hexagonal bipyramidal coordination geometry and are molecular, packing via weak C-H...O/N interactions, whereas catena-poly[bis(2,3'-bipyridinium) [di-μ-acetato-μ₃-hydroxido-μ-hydroxido-di-μ₃-oxido-hexaoxidotriuranium(VI)]-2,3'-bipyridine-water (1/1/1)], (C₁₀H₉N₂)₂[U₃(C₂H₃O₂)₂O₈(OH)₂]·C₁₀H₈N₂·H₂O or {[2,3'-bipyridinium]₂[2,3'-bipyridine][(U^VIO₂)₃(O)₂(OH)₂(CH₃CO₂)₂·H₂O]}_n, (II), forms an ionic one-dimensional polymer with seven-coordinate pentagonal bipyramidal U^VI centers and hydrogen-bonding interactions within each chain. The formation of these crystals could indicate the potential for bipyridine to bind with U in shale during fracking, which will be explored in a future study via ICP-MS (inductively coupled plasma mass spectrometry) analyses of U concentration in HFF/bipyridine/shale incubations. The variation seen here between the molecular structures may indicate variance in the ability of bipyridine isomers to form complexes with U, which could impact their ability to retain U within shale in the context of fracking.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138486446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An efficient one-pot synthesis of pyrazole complexes formed in situ: synthesis, crystal structure, Hirshfeld surface analysis and in vitro biological properties.","authors":"Anna Adach, Małgorzata Tyszka-Czochara, Marek Daszkiewicz","doi":"10.1107/S2053229623010021","DOIUrl":"10.1107/S2053229623010021","url":null,"abstract":"<p><p>The molecular crystals of monomeric and dimeric pyrazole complexes were prepared via one-pot syntheses. These are dichloridobis(3,5-dimethyl-1H-pyrazole-κN¹)cobalt/zinc(0.2/0.8), [Co_0.20Zn_0.80Cl₂(C₅H₈N₂)₂] or [Co_0.2Zn_0.8Cl₂(3,5-dmp)₂] (1), and bis(μ-3,5-dimethyl-1H-pyrazole)-κ²N¹:N²;κ²N²:N¹-bis[bromido/chlorido(0.7/0.3)bis(3,5-dimethyl-1H-pyrazole-κN¹)cobalt/zinc(0.1/0.9)], [Co_0.20Zn_1.80Br_1.40Cl_0.60(C₅H₇N₂)₂(C₅H₈N₂)₂] or [Co_0.1Zn_0.9Br_0.7Cl_0.3(μ-3,5-dmp)(3,5-dmp)]₂ (2). The isolated complexes contain 3,5-dimethylpyrazole (3,5-dmp) ligands formed in situ from the decomposition of 1-hydroxymethyl-3,5-dimethylpyrazole. In both isolated complexes, some positional disorder is observed at the metal ions and halogen ligands. The molecular crystals of 1 and 2 are centrosymmetric, with the space groups C2/c and P-1, respectively. Additionally, in the dinuclear complex, the pyrazole ring has a bridging coordination function with respect to the metal ions. Both complexes have good biological activities against cancer cells. The results of an in vitro cytotoxicity study indicated that compounds 1 and 2 showed significant cytotoxicity for cancer cell lines, including hepatic (HepG2 cells), lung (A549 cells) and colon cancer cells (SW 480 and SW 620). Based on the calculated IC₅₀ values against human cancer cell lines, it was found that both complexes demonstrated potent antiproliferative activity combined with great selectivity towards cancer cells. Complex 2 was a more effective cytotoxic agent which, at the same time, exhibited high cytocompatibility. The obtained data are very encouraging and could be useful for anticancer drug discovery.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138457156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structures and biological activity of three 2-(pyridin-2-yl)-1H-benzimidazole derivatives.","authors":"Jarosław Sukiennik, Andrzej Olczak, Katarzyna Gobis, Izabela Korona-Głowniak, Katarzyna Suśniak, Andrzej Fruziński, Małgorzata Szczesio","doi":"10.1107/S2053229623009452","DOIUrl":"10.1107/S2053229623009452","url":null,"abstract":"<p><p>Two new 2-(pyridin-2-yl)-1H-benzimidazole derivatives, namely, 2-(4-phenoxypyridin-2-yl)-1H-benzimidazole, C₁₈H₁₃N₃O, and 2-[4-(4-fluorophenoxy)pyridin-2-yl]-1H-benzimidazole, C₁₈H₁₂FN₃O, were synthesized and characterized by NMR spectroscopy. Crystal structure, biological activity and ADME analyses were performed for these two new compounds and a third compound, namely, 5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)pyridin-2-yl]-1H-benzimidazole methanol monosolvate, C₂₄H₂₅N₅·CH₃OH, the synthesis of which had been described previously. All three compounds have a similar chain hydrogen-bonding pattern. One of them (the fluorophenoxy derivative) showed good antimicrobial activity against Gram-positive bacteria. The ADME analysis indicates that the compounds could be good drug candidates.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71476855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular simulation of imperfect structure I CO₂ hydrate growth in brine.","authors":"Ziyi Fu, Xianwu Jing, Li Zhou, Qin Luo, Pengfei Zhang","doi":"10.1107/S2053229623010148","DOIUrl":"10.1107/S2053229623010148","url":null,"abstract":"<p><p>In order to investigate the viability of carbon dioxide (CO₂) storage in seawater, molecular dynamics techniques were employed to study the dynamic evolution of CO₂ hydrate in saline water. The simulation was conducted under specific conditions: a temperature of 275 K, a pressure of 10 MPa and a simulated marine environment achieved using a 3.4 wt% sodium chloride (NaCl) solution. The total simulation time was 1000 ns. The results of the simulation indicate that the pre-existence of CO₂ hydrate crystals as seeds leads to rapid growth of CO₂ hydrate. However, analysis of the F3 and F4 order parameters reveals that the hydrate does not meet the standard values of the perfect structure I (sI) type, confirming the existence of an imperfect structure during the simulation. Additionally, the changes in the number of different phase states of water molecules during the hydrate growth process shows that there are always some liquid water molecules, which means some water molecules fail to form solid water cages. Further investigation suggests that the presence of Na⁺ and Cl^- hampers the hydrogen bonds between water molecules, resulting in incomplete cage structures. By analyzing the density variations in the system, it is observed that CO₂ hydrate, with a density of around 1.133 g cm^-3, forms rapidly, surpassing the average density of seawater. This density increase facilitates the efficient and swift containment of CO₂ on the seabed, thereby supporting the feasibility of the CO₂ storage theory.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138450701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"1-(Pyridin-4-yl)-4-thiopyridine (PTP) in the crystalline state - pure PTP and a cocrystal and salt.","authors":"Kinga Wzgarda-Raj, Marcin Wlaźlak, Olga Ksiąźkiewicz, Marcin Palusiak","doi":"10.1107/S2053229623009403","DOIUrl":"10.1107/S2053229623009403","url":null,"abstract":"<p><p>The first in situ preparation and single-crystal structure identification of pure 1-(pyridin-4-yl)-4-thiopyridine (PTP), C₁₀H₈N₂S, a simple and basic derivative of mercaptopyridine, from a crystallization mixture is described. The same PTP was found in two multicomponent crystal forms with 3,5-dinitrobenzoic acid as a classic two-component cocrystal, namely, 1-(pyridin-4-yl)-4-thiopyridine-3,5-dinitrobenzoic acid (1/1), C₇H₄N₂O₆·C₁₀H₈N₂S, and with 2-hydroxy-3,5-dinitrobenzoic acid as a salt formed via proton transfer from the hydroxy group of the acid to the pyridyl N atom of PTP, namely, 4-(4-sulfanylidene-1,4-dihydropyridin-1-yl)pyridin-1-ium 1-carboxy-3,5-dinitrophenolate, C₁₀H₉N₂S⁺·C₇H₃N₂O₇^-. The protonation energy of PTP is 944.64 kJ mol^-1, indicating slightly greater N-basicity compared to pyridine, a well characterized and very basic chemical reference. A variety of molecular interactions can be observed in the three new crystal structures of PTP, which are all discussed in detail. Our findings confirm those of previous studies, indicating that PTP and 4-mercaptopyridine may, under suitable conditions, be chemically converted to one another, and that this process can be stimulated by light (UV-Vis).</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71476854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}