Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure of the ‘missing’ inter­metallic compound BaCu5","authors":"Kiran Avinash,&nbsp;Justin Andrews","doi":"10.1107/S2056989026008248","DOIUrl":"10.1107/S2056989026008248","url":null,"abstract":"<div><div>The copper-rich inter­metallic compounds CaCu₅ and SrCu₅ are isostructural but the isomorphous compound BaCu₅ (barium penta­copper) has not been reported. The absence of any compound with the composition of BaCu₅ in the Ba–Cu phase diagram has previously been attributed to much larger radius of Ba. The structure of BaCu₅, which crystallizes in an ortho­rhom­bic cell (space group <em>Pnma</em>) with the rare SrZn₅ structure type is now reported The structure is characterized by a zigzag arrangement of infinite Ba chains ensconced in a Cu matrix. The Ba atom and three Cu atoms lie on special positions with <em>m</em> site symmetry and one Cu atom lies on a general crystallographic position.</div></div><div>The copper-rich inter­metallic compounds CaCu₅ and SrCu₅ are isostructural but the isomorphous compound BaCu₅ (barium penta­copper) has not been reported. The absence of any compound with the composition of BaCu₅ in the Ba–Cu phase diagram has previously been attributed to much larger radius of Ba. The structure of BaCu₅, which crystallizes in an ortho­rhom­bic cell (space group <em>Pnma</em>) with the rare SrZn₅ structure type is now reported The structure is characterized by a zigzag arrangement of infinite Ba chains ensconced in a Cu matrix. The Ba atom and three Cu atoms lie on special positions with <em>m</em> site symmetry and one Cu atom lies on a general crystallographic position.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1016-1018"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structures of three silicon complexes with N-[(2-hy­droxy­naphthalen-1-yl)methyl­idene]alanine","authors":"Anke Schwarzer,&nbsp;Sabine Fels,&nbsp;Uwe Böhme","doi":"10.1107/S2056989026008406","DOIUrl":"10.1107/S2056989026008406","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The reaction of the Schiff base ligand &lt;em&gt;N&lt;/em&gt;-[(2-hy­droxy­naphthalen-1-yl)methyl­idene]alanine, H&lt;sub&gt;2&lt;/sub&gt;&lt;em&gt;L&lt;/em&gt;, with di­chloro­diorganosilicon compounds, Cl&lt;sub&gt;2&lt;/sub&gt;Si&lt;em&gt;R&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt;, yields silicon complexes &lt;em&gt;L&lt;/em&gt;Si&lt;em&gt;R&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt;. The crystal structure analyses of (&lt;em&gt;RS&lt;/em&gt;)-dimethyl{&lt;em&gt;N&lt;/em&gt;-[(2-oxidonaphthalen-1-yl)methyl­idene]alaninato}silicon, C&lt;sub&gt;16&lt;/sub&gt;H&lt;sub&gt;17&lt;/sub&gt;NO&lt;sub&gt;3&lt;/sub&gt;Si, (&lt;strong&gt;1&lt;/strong&gt;), (&lt;em&gt;RS&lt;/em&gt;)-di­ethenyl{&lt;em&gt;N&lt;/em&gt;-[(2-oxidonaphthalen-1-yl)methyl­idene]alaninato}silicon, C&lt;sub&gt;18&lt;/sub&gt;H&lt;sub&gt;17&lt;/sub&gt;NO&lt;sub&gt;3&lt;/sub&gt;Si, (&lt;strong&gt;2&lt;/strong&gt;), and (&lt;em&gt;RS&lt;/em&gt;)-methyl­{&lt;em&gt;N-&lt;/em&gt;[(2-oxidonaphthalen-1-yl)methyl­idene]alaninato}phenylsilicon chloroform hemisolvate, 2(C&lt;sub&gt;21&lt;/sub&gt;H&lt;sub&gt;19&lt;/sub&gt;NO&lt;sub&gt;3&lt;/sub&gt;Si)·CHCl&lt;sub&gt;3&lt;/sub&gt;, (&lt;strong&gt;3&lt;/strong&gt;), allow a detailed analysis of the coordination geometries of the penta­coordinated silicon complexes. All three complexes adopt a distorted trigonal–bipyramidal coordination geometry. The apical positions in these coordination polyhedra are occupied by the oxygen atoms O1 and O2, whereas the equatorial positions are occupied by the nitro­gen atoms N1 and the carbon atoms of the organic groups at the silicon atom. In all three compounds, the O3 oxygen atoms inter­act in bifurcated C—H⋯O inter­actions with the imine hydrogen atoms, leading to stable zigzag chains. Differences between the three structures are found in the support of this inter­action &lt;em&gt;via&lt;/em&gt; other C—H⋯O or aryl inter­actions. While &lt;strong&gt;1&lt;/strong&gt; exhibits π–π stacking, &lt;strong&gt;2&lt;/strong&gt; and &lt;strong&gt;3&lt;/strong&gt; shows C—H⋯π contacts. This study demonstrates the ability of the H&lt;sub&gt;2&lt;/sub&gt;&lt;em&gt;L&lt;/em&gt; ligand to form hypercoordinate silicon complexes.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;The reaction of the Schiff base ligand &lt;em&gt;N&lt;/em&gt;-[(2-hy­droxy­naphthalen-1-yl)methyl­idene]alanine, H&lt;sub&gt;2&lt;/sub&gt;&lt;em&gt;L&lt;/em&gt;, with di­chloro­diorganosilicon compounds, Cl&lt;sub&gt;2&lt;/sub&gt;Si&lt;em&gt;R&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt;, yields silicon complexes &lt;em&gt;L&lt;/em&gt;Si&lt;em&gt;R&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt;. The crystal structure analyses of (&lt;em&gt;RS&lt;/em&gt;)-dimethyl{&lt;em&gt;N&lt;/em&gt;-[(2-oxidonaphthalen-1-yl)methyl­idene]alaninato}silicon, C&lt;sub&gt;16&lt;/sub&gt;H&lt;sub&gt;17&lt;/sub&gt;NO&lt;sub&gt;3&lt;/sub&gt;Si, (&lt;strong&gt;1&lt;/strong&gt;), (&lt;em&gt;RS&lt;/em&gt;)-di­ethenyl{&lt;em&gt;N&lt;/em&gt;-[(2-oxidonaphthalen-1-yl)methyl­idene]alaninato}silicon, C&lt;sub&gt;18&lt;/sub&gt;H&lt;sub&gt;17&lt;/sub&gt;NO&lt;sub&gt;3&lt;/sub&gt;Si, (&lt;strong&gt;2&lt;/strong&gt;), and (&lt;em&gt;RS&lt;/em&gt;)-methyl­{&lt;em&gt;N-&lt;/em&gt;[(2-oxidonaphthalen-1-yl)methyl­idene]alaninato}phenylsilicon chloroform hemisolvate, 2(C&lt;sub&gt;21&lt;/sub&gt;H&lt;sub&gt;19&lt;/sub&gt;NO&lt;sub&gt;3&lt;/sub&gt;Si)·CHCl&lt;sub&gt;3&lt;/sub&gt;, (&lt;strong&gt;3&lt;/strong&gt;), allow a detailed analysis of the coordination geometries of the penta­coordinated silicon complexes. All three complexes adopt a distorted trigonal–bipyramidal coordination geometry. The apical positions in these coordination polyhedra are occupied by the oxygen atoms O1 and O2, whereas the equatorial positions are occupied by the nitro­gen atoms N1 and the carbon atoms o","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1071-1076"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure of bis­(tetra­ethyl­ammonium) molybdate dihydrate obtained by the reaction between ammonium molybdate and tetra­ethyl­ammonium hydroxide","authors":"P. A. S. N. P. Jayawardena,&nbsp;Teodore J. Melnyczuk-Gould,&nbsp;A. M. Buddhika Chandima,&nbsp;Stanislav Groysman,&nbsp;Cassandra L. Ward","doi":"10.1107/S2056989026008078","DOIUrl":"10.1107/S2056989026008078","url":null,"abstract":"<div><div>Treatment of ammonium molybdate with tetra­ethyl­ammonium hydroxide produces tetra­ethyl­ammonium molybdate that can be recrystallized from aceto­nitrile/ether. The crystal structure reveals the dihydrate compound (C₈H₂₀N)₂[MoO₄]·2H₂O. The presence of water mol­ecules in the structure is further supported by FTIR, which demonstrates the corresponding broad signal centered around 3225 cm⁻¹. The supra­molecular structure of (Et₄N)₂[MoO₄]·2H₂O demonstrates two-dimensional layers of tetra­hedral molybdate mol­ecules bridged by water mol­ecules, with each Mo-oxo serving as a hydrogen-bond acceptor. The molybdate/water layers are spaced by the layers of disordered tetra­ethyl­ammonium counter-ions. The structural parameters of (Et₄N)₂[MoO₄]·2H₂O are presented at 100 and 200 K.</div></div><div>Treatment of ammonium molybdate with tetra­ethyl­ammonium hydroxide produces tetra­ethyl­ammonium molybdate that can be recrystallized from aceto­nitrile/ether. The crystal structure reveals the dihydrate compound (C₈H₂₀N)₂[MoO₄]·2H₂O. The presence of water mol­ecules in the structure is further supported by FTIR, which demonstrates the corresponding broad signal centered around 3225 cm⁻¹. The supra­molecular structure of (Et₄N)₂[MoO₄]·2H₂O demonstrates two-dimensional layers of tetra­hedral molybdate mol­ecules bridged by water mol­ecules, with each Mo-oxo serving as a hydrogen-bond acceptor. The molybdate/water layers are spaced by the layers of disordered tetra­ethyl­ammonium counter-ions. The structural parameters of (Et₄N)₂[MoO₄]·2H₂O are presented at 100 and 200 K.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1043-1047"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Redetermination of the crystal structure of the 3:1 urea–benzene-1,3,5-tri­carb­oxy­lic acid co-crystal by powder diffraction data","authors":"Mattia Lopresti,&nbsp;Alessia Dura,&nbsp;Luca Palin","doi":"10.1107/S2056989026008066","DOIUrl":"10.1107/S2056989026008066","url":null,"abstract":"<div><div>The crystal structure of the 3:1 urea–benzene-1,3,5-tri­carb­oxy­lic acid (trimesic acid) co-crystal, C₉H₆O₆·3CH₄N₂O, has been redetermined by X-ray powder diffraction data exploiting simulated annealing in direct space followed by Rietveld refinement. The compound crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em>. The structure consists of hydrogen-bonded assemblies formed by one trimesic acid mol­ecule and three urea mol­ecules. Two urea mol­ecules are approximately coplanar with the aromatic acid mol­ecule, whereas the third is oriented nearly perpendicular to such planes and links adjacent layers into a three-dimensional hydrogen-bonded network. The present study provides a deeper insight of the inter­molecular inter­actions by the means of Hirshfeld surface analysis, and supplies the preparation method and the atomic coordinates of the structure, which were not present in the original work [Videnova-Adrabinska (1996<span><span>#</span></span>). <em>J. Mol. Struct.</em><strong>374</strong>, 199–222].</div></div><div>The crystal structure of the 3:1 urea–benzene-1,3,5-tri­carb­oxy­lic acid (trimesic acid) co-crystal, C₉H₆O₆·3CH₄N₂O, has been redetermined by X-ray powder diffraction data exploiting simulated annealing in direct space followed by Rietveld refinement. The compound crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em>. The structure consists of hydrogen-bonded assemblies formed by one trimesic acid mol­ecule and three urea mol­ecules. Two urea mol­ecules are approximately coplanar with the aromatic acid mol­ecule, whereas the third is oriented nearly perpendicular to such planes and links adjacent layers into a three-dimensional hydrogen-bonded network. The present study provides a deeper insight of the inter­molecular inter­actions by the means of Hirshfeld surface analysis, and supplies the preparation method and the atomic coordinates of the structure, which were not present in the original work [Videnova-Adrabinska (1996<span><span>#</span></span>). <em>J. Mol. Struct.</em><strong>374</strong>, 199–222].</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 108-111"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 1-[(1-benzyl-1H-1,2,3-triazol-4-yl)meth­yl]-3-(2-oxo-2-phenyl­eth­yl)-1,3-di­hydro-2H-benzimidazol-2-one","authors":"Asmaa Saber,&nbsp;Mohamed Srhir,&nbsp;Daouda Ballo,&nbsp;Tuncer Hökelek,&nbsp;Joel T. Mague,&nbsp;El Mokhtar Essassi,&nbsp;Nada Kheira Sebbar","doi":"10.1107/S2056989026008492","DOIUrl":"10.1107/S2056989026008492","url":null,"abstract":"<div><div>In the title mol­ecule, C₂₅H₂₁N₅O₂, the benzyl­triazole moiety and the phenyl portion of the 3-(2-oxo-2-phenyl­eth­yl) group are disordered over two sets of sites. In the crystal, layers of mol­ecules parallel to the <em>ab</em> plane are generated by C—H⋯O and C—H⋯N hydrogen bonds, enclosing <em>R</em>²₂(10) and <em>R</em>²₂(16) ring motifs, and C—H⋯π(ring) inter­actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (41.3%), H⋯C/C⋯H (31.1%), H⋯O/O⋯H (13.2%) and H⋯N/N⋯H (10.7%) inter­actions.</div></div><div>In the title mol­ecule, C₂₅H₂₁N₅O₂, the benzyl­triazole moiety and the phenyl portion of the 3-(2-oxo-2-phenyl­eth­yl) group are disordered over two sets of sites. In the crystal, layers of mol­ecules parallel to the <em>ab</em> plane are generated by C—H⋯O and C—H⋯N hydrogen bonds, enclosing <em>R</em>²₂(10) and <em>R</em>²₂(16) ring motifs, and C—H⋯π(ring) inter­actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (41.3%), H⋯C/C⋯H (31.1%), H⋯O/O⋯H (13.2%) and H⋯N/N⋯H (10.7%) inter­actions.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1077-1081"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of (Z)-N′-(4-meth­oxy­benzo[d]thia­zol-2-yl)-3,6-di-p-tolyl-1,2,4-triazine-5-carboximidamide","authors":"Yaroslav K. Shtaitz,&nbsp;Dmitry S. Kopchuk,&nbsp;Vasiliy S. Gaviko,&nbsp;Nizami A. Ekberov,&nbsp;Mehmet Akkurt,&nbsp;Gizachew Mulugeta Manahelohe,&nbsp;Khudayar I. Hasanov","doi":"10.1107/S2056989026007760","DOIUrl":"10.1107/S2056989026007760","url":null,"abstract":"<div><div>The title mol­ecule, C₂₆H₂₂N₆OS, has a stable conformation due to two intra­molecular N—H⋯·N hydrogen bonds that produce fused <em>S</em>(5) and <em>S</em>(6) rings. Layers parallel to the (010) plane are formed in the crystal by inter­molecular C—H⋯O and C—H⋯N hydrogen bonding. Additionally, C—H⋯π and π–π [centroid-to-centroid distance = 3.7380 (12) Å] inter­actions link the mol­ecules, creating ribbons along the <em>a</em>-axis direction. The inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, which revealed the relative contributions of H⋯H (48.6%), C⋯H/H⋯C (18.8%), and N⋯H/H⋯N (12.0%) contacts to the crystal packing.</div></div><div>The title mol­ecule, C₂₆H₂₂N₆OS, has a stable conformation due to two intra­molecular N—H⋯·N hydrogen bonds that produce fused <em>S</em>(5) and <em>S</em>(6) rings. Layers parallel to the (010) plane are formed in the crystal by inter­molecular C—H⋯O and C—H⋯N hydrogen bonding. Additionally, C—H⋯π and π–π [centroid-to-centroid distance = 3.7380 (12) Å] inter­actions link the mol­ecules, creating ribbons along the <em>a</em>-axis direction. The inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, which revealed the relative contributions of H⋯H (48.6%), C⋯H/H⋯C (18.8%), and N⋯H/H⋯N (12.0%) contacts to the crystal packing.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1029-1034"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of seladelpar, C21H23F3O5S, from synchrotron powder diffraction data and density functional theory","authors":"Jacob K. Salazar,&nbsp;James A. Kaduk,&nbsp;Anja Dosen,&nbsp;Megan Rost,&nbsp;Thomas N. Blanton","doi":"10.1107/S2056989026007875","DOIUrl":"10.1107/S2056989026007875","url":null,"abstract":"<div><div>The crystal structure of seladelpar, C₂₁H₂₃F₃O₅S [systematic name 2-(4-{(2<em>R</em>)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propylsulfanyl}-2-methylphenoxy)acetic acid], has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Seladelpar crystallizes in space group <em>P</em>2₁2₁2₁ and the mol­ecule adopts a U-shaped conformation. The crystal structure is characterized by layers lying parallel to the <em>ab</em> plane. One classical O—H⋯O hydrogen bond links the carb­oxy­lic acid group and an ether O into chains propagating along the <em>b</em>-axis direction and the chains are consolidated by a weak C—H⋯S hydrogen bond.</div></div><div>The crystal structure of seladelpar, C₂₁H₂₃F₃O₅S [systematic name 2-(4-{(2<em>R</em>)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propylsulfanyl}-2-methylphenoxy)acetic acid], has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Seladelpar crystallizes in space group <em>P</em>2₁2₁2₁ and the mol­ecule adopts a U-shaped conformation. The crystal structure is characterized by layers lying parallel to the <em>ab</em> plane. One classical O—H⋯O hydrogen bond links the carb­oxy­lic acid group and an ether O into chains propagating along the <em>b</em>-axis direction and the chains are consolidated by a weak C—H⋯S hydrogen bond.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1035-1039"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and structure of (Z)-2-(eth­oxy­methyl­idene)-2,3,4,9-tetra­hydro-1H-carbazol-1-one","authors":"Makuteswaran Sridharan,&nbsp;Aravazhi Amalan Thiruvalluvar","doi":"10.1107/S2056989026008169","DOIUrl":"10.1107/S2056989026008169","url":null,"abstract":"<div><div>The title compound, C₁₅H₁₅NO₂, crystallizes with two independent mol­ecules (<em>A</em> and <em>B</em>) in the asymmetric unit. One of the methyl­ene C atoms in the cyclo­hexene ring in mol­ecule <em>A</em> was refined as disordered over two sites in a 0.818 (5) to 0.182 (5) ratio. In the crystal, pairwise N—H⋯O hydrogen bonds generate centrosymmetric <em>A</em> + <em>A</em> and <em>B</em> + <em>B</em> dimers characterized by <em>R</em>²₂(10) loops and the dimers are linked by <em>A</em> + <em>B</em> and <em>B</em> + <em>A</em> C—H⋯O and C—H⋯π inter­actions. Aromatic π–π stacking inter­actions are also present and together, the inter­molecular inter­actions generate a three-dimensional network.</div></div><div>The title compound, C₁₅H₁₅NO₂, crystallizes with two independent mol­ecules (<em>A</em> and <em>B</em>) in the asymmetric unit. One of the methyl­ene C atoms in the cyclo­hexene ring in mol­ecule <em>A</em> was refined as disordered over two sites in a 0.818 (5) to 0.182 (5) ratio. In the crystal, pairwise N—H⋯O hydrogen bonds generate centrosymmetric <em>A</em> + <em>A</em> and <em>B</em> + <em>B</em> dimers characterized by <em>R</em>²₂(10) loops and the dimers are linked by <em>A</em> + <em>B</em> and <em>B</em> + <em>A</em> C—H⋯O and C—H⋯π inter­actions. Aromatic π–π stacking inter­actions are also present and together, the inter­molecular inter­actions generate a three-dimensional network.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1004-1007"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of 4,6-di­amino-3-(prop-2-en-1-yl)-2-sulfanyl­idene-2,3-di­hydro-1,3,5-triazin-1-ium chloride","authors":"Reham A. Mohamed-Ezzat,&nbsp;Benson M. Kariuki,&nbsp;Galal H. Elgemeie","doi":"10.1107/S2056989026008182","DOIUrl":"10.1107/S2056989026008182","url":null,"abstract":"<div><div>The title structure, C₆H₁₀N₅S⁺·Cl⁻, comprises two independent 4,6-di­amino-3-(prop-2-en-1-yl)-2-sulfanyl­idene-2,3-di­hydro-1,3,5-triazin-1-ium cations and two chloride anions. The propene groups assume different conformations in the two cations. The two independent cations are linked by two N—H⋯N hydrogen bonds, forming <em>R</em>²₂(8) motifs. These hydrogen-bonded cation pairs are in turn bridged by the chloride anions through N—H⋯Cl contacts to neighbouring pairs.</div></div><div>The title structure, C₆H₁₀N₅S⁺·Cl⁻, comprises two independent 4,6-di­amino-3-(prop-2-en-1-yl)-2-sulfanyl­idene-2,3-di­hydro-1,3,5-triazin-1-ium cations and two chloride anions. The propene groups assume different conformations in the two cations. The two independent cations are linked by two N—H⋯N hydrogen bonds, forming <em>R</em>²₂(8) motifs. These hydrogen-bonded cation pairs are in turn bridged by the chloride anions through N—H⋯Cl contacts to neighbouring pairs.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1062-1065"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148905007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structure and computational study of N-acetyl-N′-(4-chloro­phen­yl)­thio­urea","authors":"Sharatha Kumar,&nbsp;Tuncer Hökelek","doi":"10.1107/S2056989026008315","DOIUrl":"10.1107/S2056989026008315","url":null,"abstract":"<div><div>The title compound, C₉H₉ClN₂OS, consists of a chloro­phenyl ring and acetyl moiety bridged over a thio­urea functional group. The dihedral angle between the acetyl group and the planar thio­urea group is 1.9 (5)°, and they are oriented at dihedral angles of 57.9 (5) and 59.77 (16)°, respectively, with respect to the phenyl ring. An intra­molecular N—H⋯O hydrogen bond forms an <em>S</em>(6) ring motif. In the crystal, N—H⋯S and N—H⋯O hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) and <em>R</em>²₂(12) ring motifs, into infinite chains along the <em>a</em>-axis direction. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are H⋯H (31.1%), H⋯Cl/Cl⋯H (16.9%), H⋯S/S⋯H (14.4%), H⋯C/C⋯H (12.9%) and H⋯O/O⋯H (9.4%) inter­actions. Computational methods revealed N—H⋯S and N—H⋯O hydrogen-bonding energies of −13.8 and −10.1 kJ mol⁻¹, respectively. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal stabilization is dominated by dispersion energy contributions.</div></div><div>The title compound, C₉H₉ClN₂OS, consists of a chloro­phenyl ring and acetyl moiety bridged over a thio­urea functional group. The dihedral angle between the acetyl group and the planar thio­urea group is 1.9 (5)°, and they are oriented at dihedral angles of 57.9 (5) and 59.77 (16)°, respectively, with respect to the phenyl ring. An intra­molecular N—H⋯O hydrogen bond forms an <em>S</em>(6) ring motif. In the crystal, N—H⋯S and N—H⋯O hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) and <em>R</em>²₂(12) ring motifs, into infinite chains along the <em>a</em>-axis direction. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are H⋯H (31.1%), H⋯Cl/Cl⋯H (16.9%), H⋯S/S⋯H (14.4%), H⋯C/C⋯H (12.9%) and H⋯O/O⋯H (9.4%) inter­actions. Computational methods revealed N—H⋯S and N—H⋯O hydrogen-bonding energies of −13.8 and −10.1 kJ mol⁻¹, respectively. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal stabilization is dominated by dispersion energy contributions.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1066-1070"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}