Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld surface analyses, inter-action energy calculations and energy frameworks of methyl 2-[(4-cyano-phen-yl)meth-oxy]quinoline-4-carboxyl-ate.","authors":"Ayoub El-Mrabet, Amal Haoudi, Frederic Capet, Tuncer Hökelek, Mazzah Ahmed","doi":"10.1107/S2056989025005547","DOIUrl":"10.1107/S2056989025005547","url":null,"abstract":"<p><p>The title compound, C₁₉H₁₄N₂O₃, features competition and inter-play of a range of weak inter-actions, which actualize under the absence of conventional hydrogen-bond donors. Two kinds of stacking inter-actions, namely slipped anti-parallel inter-actions of cyano-phenyl groups as well as quinoline and carb-oxy groups, are primarily important. In combination with relatively short tetrel OCH₃⋯N≡C bonds [C⋯N = 3.146 (3) Å] they are responsible for the generation of the layers, while the inter-layer bonding occurs <i>via</i> C-H⋯O and C-H⋯N weak hydrogen bonds. These findings are consistent with the results of Hirshfeld surface analysis and calculated inter-action energies. Contributions of the C⋯C, C⋯N/N⋯C and C⋯O/O⋯C contacts originating in the stacking inter-actions account for 17.0% to the surface area. The largest inter-actions energies are associated with the two kinds of stacks (-45.8 and -24.3 kJ mol^-1) and they are superior to the energies of weak hydrogen bond and tetrel inter-actions (-12.4 to -22.4 kJ mol^-1). Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the consolidation is dominated <i>via</i> the dispersion energy contributions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"650-656"},"PeriodicalIF":0.5,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230613/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Syntheses and structures of dinuclear zinc(II) acetate-bridged coordination compounds with the aromatic Schiff base chelators <i>N</i>,<i>N</i>-dimethyl-2-[phen-yl(pyridin-2-yl)methyl-idene]hydrazine-1-carbothio-amide and <i>N</i>-ethyl-2-[phen-yl(pyridin-2-yl)methyl-idene]hydrazine-1-carbo-thio-amide.","authors":"Christian S Parry, Alex R Abraham, Samuel K Kwofie, Michael D Wilson, Timothy R Ramadhar, Raymond J Butcher","doi":"10.1107/S2056989025005407","DOIUrl":"10.1107/S2056989025005407","url":null,"abstract":"<p><p>In the centrosymmetric title complexes, di-μ-acetato-bis({<i>N</i>,<i>N</i>-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn₂(C₁₅H₁₅N₄S)₂(C₂H₃O₂)₂] (<b>I</b>), and di-μ-acetato-bis({<i>N</i>-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II)), [Zn₂(C₁₆H₁₇N₄S)₂(C₂H₃O₂)₂] (<b>II</b>), the zinc ions are chelated by the <i>N</i>,<i>N</i>,<i>S</i>-tridentate ligands and bridged by pairs of acetate ions. The acetate ion in (<b>I</b>) is disordered over two orientations in a 0.756 (6):0.244 (6) ratio, leading to different zinc coordination modes for the major (5-coordinate) and minor (6-coordinate) disorder components. Geometrical indices [τ₅ = 0.32 and 0.30 for (<b>I</b>) (major component) and (<b>II</b>), respectively] suggest the zinc coordination in these phases to be distorted square pyramidal. This study forms part of our aim to discern the mechanism of metal binding in these chelators, their specificity and selectivity, and to gain insight into the role of cellular zinc in physiological processes such as infection, immunity and cancer.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"636-641"},"PeriodicalIF":0.5,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230617/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure analysis of bis-(benzo-thia-zole-2-thiol-ato-κ<i>S</i>)(1,10-phen-anthroline-κ² <i>N</i>,<i>N</i>')zinc(II).","authors":"Gulchekhra Abdullayeva, Batirbay Torambetov, Shakhnoza Kadirova, Shahlo Daminova","doi":"10.1107/S2056989025005468","DOIUrl":"10.1107/S2056989025005468","url":null,"abstract":"<p><p>The coordination complex [Zn(C₇H₄NS₂)₂(C₁₂H₈N₂)] or [Zn(MBT)₂(phen)], was synthesized using ethanol solutions of Zn(CH₃COO)₂·2H₂O, 1,10-phenanthroline (phen) and 2-mercaptobenzo-thia-zole (MBTH-neutral). Single-crystal X-ray diffraction analysis revealed that the zinc atom resides on a crystallographic twofold axis within the asymmetric unit. In the complex, the zinc atom coordinates two 2-mercaptobenzo-thia-zolate (MBT; anionic form of MBTH) ligands in a monodentate fashion through their sulfur atoms, while phenanthroline acts as a bidentate ligand, chelating the zinc center. Further structural analysis, including Hirshfeld surface and two-dimensional fingerprint plot studies, indicated the presence of multiple inter-molecular inter-actions, particularly C-H⋯N and C-H⋯π interactions, contributing to the cohesion and packing of the crystal structure.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"642-645"},"PeriodicalIF":0.5,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230606/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of 1-[2-(2-chloro-eth-oxy)eth-yl]-2-methyl-4-nitro-1<i>H</i>-imidazole.","authors":"Thaluru M Mohan Kumar, Papegowda Bhavya, Besagarahally L Bhaskar, Holehundi J Shankara Prasad, Hemmige S Yathirajan, Sean Parkin","doi":"10.1107/S2056989025005493","DOIUrl":"10.1107/S2056989025005493","url":null,"abstract":"<p><p>Imidazoles are a widely studied class of heterocyclic compounds with significant biological and pharmacological relevance, including applications as fungicides, herbicides, and therapeutic agents. The title compound, C₈H₁₂ClN₃O₃ (<b>I</b>), is a structural analogue and impurity of the anti-protozoal drug metronidazole, making it valuable for mechanistic and drug development studies. Here, we report its crystal structure and Hirshfeld surface analysis. Crystals of <b>I</b> are triclinic, space-group type <i>P</i>1, with two independent mol-ecules (<i>A</i> and <i>B</i>) in the asymmetric unit, each exhibiting chloro-eth-oxy-ethyl chain disorder over two conformations. Both mol-ecules have essentially planar methyl-nitro-1<i>H</i>-imidazole cores, with conformational variation arising from the side chains. The structure lacks conventional hydrogen bonds but features several weak C-H⋯O, C-H⋯N, and C-H⋯Cl inter-actions, connecting mol-ecules into dimers and layers parallel to the <i>ac</i>-plane. Hirshfeld surface analysis reveals that the mol-ecular environments of <i>A</i> and <i>B</i> are similar and dominated by contacts involving hydrogen.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"646-649"},"PeriodicalIF":0.5,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230618/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and supra-molecular features of bis-{ethyl 2-[1-methyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazol-5-yl]acetate}-tri-nitratolanthanum(III).","authors":"Valeriia Halushchenko, Oleksandr Korovin, Natalya Rusakova, Viktoriya Dyakonenko, Dmytro Khomenko, Rostyslav Lampeka, Serhii Smola","doi":"10.1107/S2056989025005419","DOIUrl":"10.1107/S2056989025005419","url":null,"abstract":"<p><p>The title lanthanum(III) complex, [La(Et-MPTA)₂(NO₃)₃] {where Et-MPTA is ethyl 2-[1-methyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazol-5-yl]acetate} or [La(C₂₄H₂₈N₈O₄)(NO₃)₃], crystallizes in the monoclinic space group <i>C</i>2/<i>c</i> (No. 15). The lanthanum atom is twelve-coordinate, bonded to two oxygen atoms from carboxyl-ate groups, four nitro-gen atoms from two pyridinyl-1,2,4-triazole ligands, and six oxygen atoms of three NO₃ ^- anions. The coordination geometry around the lanthanum atom can be described as a distorted icosa-hedron. Supra-molecular features include π-stacking inter-actions between pyridyl and triazole rings and weak inter-molecular N-O⋯C inter-actions, which lead to the formation of layers parallel to the (101) plane.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"632-635"},"PeriodicalIF":0.5,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230605/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 2-azido-<i>N</i>-(2,6-di-methyl-phen-yl)acetamide.","authors":"Abderrazzak El Moutaouakil Ala Allah, Benson M Kariuki, Ahlam I Al-Sulami, Maram T Basha, Basmah H Allehyani, Abdulsalam Alsubari, Joel T Mague, Youssef Ramli","doi":"10.1107/S2056989025004530","DOIUrl":"10.1107/S2056989025004530","url":null,"abstract":"<p><p>The asymmetric unit of the title compound, C₁₀H₁₂N₄O, consists of two independent mol-ecules differing in the rotational orientation of the 2-azido-acetamido group. In the crystal, inspection of the contacts of the methyl groups shows an intra-molecular H⋯O distance of 2.47 Å in one mol-ecule and inter-molecular H⋯N distances of 2.75 Å in both independent mol-ecules. Both are definitely van der Waals contacts with the latter quite short as the H⋯O distance is 0.39 Å less than the sum of the respective van der Waals radii. A Hirshfeld surface analysis indicates that the H⋯H contacts make the largest contribution. In the absence of any specific C-H⋯N hydrogen bonds, the significant contribution of N⋯H/H⋯N contacts (24.7%) might seem surprising, but with the azide group projecting away from the rest of the mol-ecule, there is considerable opportunity for such contacts to occur.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"627-631"},"PeriodicalIF":0.5,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230608/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mol-ecular and crystal structure of 2,5-bis-[(4-fluoro-phen-yl)imino-meth-yl]furan.","authors":"Moira K Lauer, Gary J Balaich, Scott T Iacono, Nathan J Weeks","doi":"10.1107/S2056989025005006","DOIUrl":"10.1107/S2056989025005006","url":null,"abstract":"<p><p>The title furan bis-(imine) compound, 2,5-bis-[(4-fluoro-phen-yl)imino-meth-yl]furan, C₁₈H₁₂F₂N₂O, was synthesized by condensation of 2,5-furan-dicarboxaldehyde with two equivalents of 4-fluoro-aniline. The mol-ecular structure consists of a central furan ring symmetrically bound to nearly coplanar imino-methyl groups with N-bonded 4-fluoro-phenyl rings that are significantly tipped out of the plane of the furan ring. In the crystal structure, the furan ring lies on a twofold rotation axis in space group <i>C</i>2/<i>c</i> with the furan ring and imine groups of adjacent mol-ecules participating in C-H⋯N inter-actions to give furan-ring-centered hydrogen-bonded chains extending along [010]. Further cohesion of the crystal structure is achieved by participation of the peripheral 4-fluoro-phenyl rings in C-H⋯F hydrogen bonding and edge-to-face C-H⋯π inter-actions, resulting in a tri-periodic network. The resulting supra-molecular chains formed by C-H⋯F hydrogen bonding extend in a direction parallel to [101].</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"623-626"},"PeriodicalIF":0.5,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230620/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of three 4-methyl-piperidinium salts (one as three polymorphs) with tetrahalogenidoaurate(III), halide and (in one case) di-chloro-iodate(I) counter-anions.","authors":"Cindy Döring, Peter G Jones","doi":"10.1107/S2056989025004918","DOIUrl":"10.1107/S2056989025004918","url":null,"abstract":"&lt;p&gt;&lt;p&gt;The structures of three 4-methyl-pyridinium tetra-halogenidoaurate(III) halides, one also including a di-chloro-iodate(I) anion, are presented. Bis(4-methyl-piperidinium) tetra-bromido-aurate(III) bromide, (4-Me-pipH)&lt;sub&gt;2&lt;/sub&gt;[AuBr&lt;sub&gt;4&lt;/sub&gt;]Br, &lt;b&gt;1&lt;/b&gt;, crystallizes in space group &lt;i&gt;C&lt;/i&gt;2/&lt;i&gt;c&lt;/i&gt; with &lt;i&gt;Z&lt;/i&gt; = 4. The gold atom lies on the inversion centre 0.75, 0.75, 0.5 and the bromide ion on the twofold axis 0.5, &lt;i&gt;y&lt;/i&gt;, 0.25. Bis(4-methyl-piperidinium) tetra-chlorido-aurate(III) chloride, (4-Me-pipH)&lt;sub&gt;2&lt;/sub&gt;[AuCl&lt;sub&gt;4&lt;/sub&gt;]Cl, &lt;b&gt;2&lt;/b&gt;, was obtained as three polymorphs, none of which is isotypic to &lt;b&gt;1&lt;/b&gt;. Polymorph &lt;b&gt;2a&lt;/b&gt; crystallizes in space group &lt;i&gt;P&lt;/i&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;i&gt;c&lt;/i&gt; with &lt;i&gt;Z&lt;/i&gt; = 4; all atoms lie on general positions. Polymorph &lt;b&gt;2b&lt;/b&gt; crystallizes in space group &lt;i&gt;P&lt;/i&gt;2/&lt;i&gt;c&lt;/i&gt; with &lt;i&gt;Z&lt;/i&gt; = 8; two chloride ions lie on the twofold axes 0, &lt;i&gt;y&lt;/i&gt;, 1/4 and 0.5, &lt;i&gt;y&lt;/i&gt;, 0.25. Polymorph &lt;b&gt;2c&lt;/b&gt; crystallizes in space group &lt;i&gt;P&lt;/i&gt;1 with &lt;i&gt;Z&lt;/i&gt; = 10; all atoms lie on general positions. Hexa-kis-(4-methyl-piperidinium) tetra-kis-{tetra-chlorido-aurate(III)} di-chloro-iodate(I) chloride, (4-Me-pipH)&lt;sub&gt;6&lt;/sub&gt;[AuCl&lt;sub&gt;4&lt;/sub&gt;]&lt;sub&gt;4&lt;/sub&gt;(ICl&lt;sub&gt;2&lt;/sub&gt;)Cl, &lt;b&gt;3&lt;/b&gt;, crystallizes in space group &lt;i&gt;P&lt;/i&gt;1 with &lt;i&gt;Z&lt;/i&gt; = 1; two gold atoms occupy inversion centres, as do the iodine atom and one chloride. This is the first time that we have observed the chlorinating agent PhICl&lt;sub&gt;2&lt;/sub&gt; to be 'non-innocent'. The main inter-est centres on the crystal packings, which involve hydrogen, halogen and coinage bonds, and display prominent substructures, one type involving the cations and the halides, and the other type involving the anions. A common feature in the packing of compounds &lt;b&gt;1&lt;/b&gt; and &lt;b&gt;2&lt;/b&gt; is a chain consisting of cations linked by halide ions. In &lt;b&gt;1&lt;/b&gt;, the chains are flanked by tetra-bromido-aurate ions &lt;i&gt;via&lt;/i&gt; short Br⋯Br contacts. The anions form zigzag chains &lt;i&gt;via&lt;/i&gt; Br⋯Br&lt;sup&gt;-&lt;/sup&gt;⋯Br groupings. In polymorph &lt;b&gt;2a&lt;/b&gt;, chains of cations and chloride ions connect to chains of tetra-chlorido-aurate ions to form a layer structure. In polymorph &lt;b&gt;2b&lt;/b&gt;, cation/chloride chains connect with chains of tetra-chlorido-aurate and chloride anions to form a layer structure; approximately linear Au⋯Cl&lt;sup&gt;-&lt;/sup&gt;⋯Au groupings are a striking feature (these are also seen in &lt;b&gt;2c&lt;/b&gt; and &lt;b&gt;3&lt;/b&gt;). The asymmetric unit of polymorph &lt;b&gt;2c&lt;/b&gt; is an ensemble &lt;i&gt;ca&lt;/i&gt; 27 Å long. Cation/chloride chains are linked by tetra-chlorido-aurates to form one-dimensional polymers. The tetra-chlorido-aurate and chloride ions associate to form a layer structure. In the packing of compound &lt;b&gt;3&lt;/b&gt; the chloride/tetra-chlorido-aurate substructure is dominant. Two tetra-chlorido-aurate ions associate with the free chloride to form a layer structure; the layers are linked in the third dimension &lt;i&gt;via&lt;/i&gt; the third tetra-chloro-aurate and the di-chloro-iodate ions. There is no independent c","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"600-612"},"PeriodicalIF":0.5,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230621/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of bis-[2-amino-5-(ethyl-sulfan-yl)-1,3,4-thia-diazol-3-ium] bis-(perchlorato-κ<i>O</i>)bis-(picolinato-κ² <i>N</i>,<i>O</i>)copper(II).","authors":"Gulnaz Khojabaeva, Batirbay Torambetov, Rajesh G Gonnade, Zamira Uzakbergenova, Abdusamat Rasulov, Shakhnoza Kadirova","doi":"10.1107/S2056989025004992","DOIUrl":"10.1107/S2056989025004992","url":null,"abstract":"<p><p>In the title coordination complex, (C₄H₈N₃S₂)₂[Cu(C₆H₄NO₂)₂(ClO₄)₂], the Cu^II center exhibits a distorted octa-hedral geometry with an equatorial plane formed by two bidentate picolinato ligands and axial coordination from two perchlorate anions, consistent with a Jahn-Teller distortion. The crystal structure is further consolidated by a network of hydrogen bonds involving the thia-diazole-based cations, which reside in the outer coordination sphere in a unique protonated state. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts dominate the inter-molecular inter-actions, contributing significantly to the crystal packing.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"613-617"},"PeriodicalIF":0.5,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230610/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures and Hirshfeld surface analyses of di-phenyl-methyl 2-(3,5-di-meth-oxy-phen-yl)acetate and di-phenyl-methyl 2-(3,4,5-tri-meth-oxy-phen-yl)acetate.","authors":"Manivel Kavitha, Chandiran Jayakodi, Ganesan Meenambigai, Sekar Janarthanan, Srinivasan Pazhamalai, Sivashanmugam Selvanayagam","doi":"10.1107/S2056989025004943","DOIUrl":"10.1107/S2056989025004943","url":null,"abstract":"<p><p>The title compounds, C₂₃H₂₂O₄, (I), and C₂₄H₂₄O₅, (II), differ in the presence of a meth-oxy group instead of a hydrogen atom between two meth-oxy groups attached to the phenyl ring of the phenyl acetate moiety, which affects not only the symmetry and number of formula units [triclinic, <i>P</i>1, <i>Z</i> = 2 for (I); monoclinic, <i>P</i>2₁/<i>n</i>, <i>Z</i> = 4 for (II)], but also the mol-ecular conformations. An overlay of the two mol-ecular structures reveals a large root-mean-square-deviation of 2.4 Å. Intra and inter-molecular C-H⋯O hydrogen bonds are responsible for the consolidation of the mol-ecular conformations and the crystal packing of both structures. Their inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 7","pages":"618-622"},"PeriodicalIF":0.5,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230619/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}