IUCrData最新文献

{"title":"(E)-1-(4-Bromo­phen­yl)but-2-en-1-one","authors":"Marcel Sonneck ,&nbsp;Anke Spannenberg ,&nbsp;Sebastian Wohlrab ,&nbsp;Tim Peppel","doi":"10.1107/S2414314625004158","DOIUrl":"10.1107/S2414314625004158","url":null,"abstract":"<div><div>The title compound consists of a <em>para</em>-substituted bromo­phenyl core and an unsaturated carbonyl side chain.</div></div><div><div>The title compound, C₁₀H₉BrO, consists of a <em>para</em>-substituted bromo­phenyl core and an unsaturated carbonyl side chain. The angle between the plane through the carbon atoms of the aryl ring and the plane through the carbon atoms of the unsaturated side chain is 29.12 (16)°. The cohesion in the crystal is ensured by π–π stacking and C—H⋯O inter­actions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (163KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251773","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":"Bis[5-(anthracen-9-ylmeth­yl)-1,5,9-tri­aza­cyclododecan-1-ium] tetra­chlorido­zincate","authors":"Yoshimi Ichimaru ,&nbsp;Koichi Kato ,&nbsp;Wanchun Jin ,&nbsp;Masaaki Kurihara ,&nbsp;Hiromasa Kurosaki","doi":"10.1107/S2414314625003566","DOIUrl":"10.1107/S2414314625003566","url":null,"abstract":"<div><div>The structure of the title salt comprising two monoprotonated polyamine ligands and one tetra­chloro­zincate(II) anion was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitro­gen atoms engaged in intra­molecular hydrogen bonding with other nitro­gen atoms within the macrocyclic ring.</div></div><div><div>A crystalline salt comprising two monoprotonated polyamine ligands and one tetra­chloro­zincate(II) anion was prepared, (C₂₄H₃₂N₃)₂[ZnCl₄], and its crystal structure was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitro­gen atoms engaged in intra­molecular hydrogen bonding with other nitro­gen atoms within the macrocyclic ring. In the crystal, the pendant anthracene groups participated in inter­molecular π–π and C—H⋯π inter­actions, contributing to crystal cohesion.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (265KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251684","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":"Di­chlorido­{(E)-N,N-dimethyl-2-[phen­yl(pyridin-2-yl)methyl­idene]hydrazine-1-carbo­thio­amide}cadmium(II)","authors":"Christian S. Parry ,&nbsp;Bernard Kwabi-Addo ,&nbsp;Timothy R. Ramadhar ,&nbsp;Raymond J. Butcher","doi":"10.1107/S241431462500464X","DOIUrl":"10.1107/S241431462500464X","url":null,"abstract":"<div><div>The structure of the cadmium-bound model ligand, 3,3-dimethyl-1-[(<em>E</em>)-[phen­yl(pyridine-2-yl)methyl­idene]amino]­thio­urea (Bp44mT), which is used across medicinal chemistry and in metal-based nanoparticles research has been determined and analyzed. This complex is used to gain insight to the specificity and selectivity of the ligand and to model how 3,3-dimethyl-1-[(<em>E</em>)-[phen­yl(pyridine-2-yl)methyl­idene]amino]­thio­urea might be used in chelation to counter metal poisoning and for environmental remediation.</div></div><div><div>The structure of the title compound, [CdCl₂(C₁₅H₁₆N₄S)], at 100 K has monoclinic (<em>P</em>2₁/<em>c</em>) symmetry. The compound has a layer structure and is a 1:1 complex of the organic ligand and cadmium chloride. The ligand, 3,3-dimethyl-1-[(<em>E</em>)-[phen­yl(pyridine-2-yl)methyl­idene]amino]­thio­urea (<em>L</em>, Bp44mT), is of inter­est with respect to anti­cancer activity, anti­viral properties and potential use in conditions of iron overload, from hemochromatosis or from multiple transfusions in hematological disorders such as sickle cell disease or beta thalassemia. This study is aimed at uncovering the basis of selectivity of the ligand as a chelator and for lead optimization. We also examine the ligand’s potential use in treating heavy metal poisoning from cadmium, arsenic, lead or mercury, and for environmental remediation. The crystal structure exhibits no inter­molecular or intra­molecular hydrogen bonding with the supra­molecular features being driven by hydro­phobic, π–π and long-range dispersion forces.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (252KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251685","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":"(3Z)-4-Methyl-9-(4-methyl­benzene­sulfon­yl)-N-phenyl-3H,9H-thio­pyrano[3,4-b]indol-3-imine","authors":"Benjamin Dassonneville ,&nbsp;Heiner Detert ,&nbsp;Dieter Schollmeyer","doi":"10.1107/S2414314625004754","DOIUrl":"10.1107/S2414314625004754","url":null,"abstract":"<div><div>The title indolothiopyrane imine, C₂₅H₂₀N₂O₂S₂, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.</div></div><div><div>The title indolothiopyrane imine, C₂₅H₂₀N₂O₂S₂, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (257KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251774","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":"N-[(1Z)-Cyclo­dec-5-yn-1-yl­idene]hydroxyl­amine","authors":"Heiner Detert ,&nbsp;Dieter Schollmeyer","doi":"10.1107/S2414314625004146","DOIUrl":"10.1107/S2414314625004146","url":null,"abstract":"<div><div>The crystal structure of cyclo­decynone oxime, C₁₀H₁₅NO, is reported. Two twist-boat-shaped cyclo­alkynes are centrosymmetrically connected <em>via</em> oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.</div></div><div><div>The crystal structure of cyclo­decynone oxime, C₁₀H₁₅NO, is reported. Two twist-boat-shaped cyclo­alkynes are centrosymmetrically connected <em>via</em> oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (226KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251776","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":"Poly[[tetra­aqua­(μ3-4-hy­droxy­pyridine-2,6-di­carboxyl­ato)di-μ2-oxalato-dipraseodymium(III)] 4.29-hydrate]","authors":"Aaqib Khurshid ,&nbsp;Apinpus Rujiwatra ,&nbsp;Thammanoon Chuasaard","doi":"10.1107/S2414314625004560","DOIUrl":"10.1107/S2414314625004560","url":null,"abstract":"<div><div>The title compound [Pr^III₂(HCAM)(ox)₂(H₂O)₄]·4.29H₂O features a two-dimensional coordination polymeric framework of Pr^III with partially deprotonated chelidamic acid (HCAM²⁻) and oxalate (ox²⁻) linkers. The two-dimensional sheets further assemble through hydrogen bonding and π–π inter­actions into three-dimensional supra­molecular architecture.</div></div><div><div>The coordination polymer of crystal formula [Pr^III₂(C₇H₂NO₅)(C₂O₄)₂(H₂O)₄]·4.29H₂O or [Pr^III₂(HCAM)(ox)₂(H₂O)₄]·4.29H₂O was synthesized from praseodymium(III) nitrate in water using chelidamic acid (H₃CAM) and oxalic acid (H₂ox). There are two Pr^III atoms in the asymmetric unit. One metal ion has nine-fold coordination from one pyridyl nitro­gen and eight oxygen atoms from one HCAM²⁻, two ox²⁻, and two coordinating water mol­ecules leading to the formation of a tricapped trigonal {Pr^IIINO₈} prism. The other metal ion is coordinated by ten oxygen atoms from two HCAM²⁻, two ox²⁻, and two coordinating water mol­ecules, forming a bicapped square {Pr^IIIO₁₀} unit. The HCAM²⁻ linker has a μ₂-κ²:κ¹ chelating coordination mode <em>via</em> its carboxyl­ates and N-pyridyl donors, linking the {Pr^IIINO₈} and {Pr^IIIO₁₀} units into infinite chains. The μ₂-κ¹:κ¹:κ¹:κ¹ bridging carboxyl­ates of the ox²⁻ linkers connect adjacent chains into sheets in the <em>ac</em> plane. Adjacent layers further aggregate through inter­molecular hydrogen bonding, most of which involves the water mol­ecules of crystallization, and π–π inter­actions to form a tri-periodic supra­molecular framework. Some of the co-crystallizing water mol­ecules as well as one of the metal-coordinating water mol­ecules are disordered.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (421KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251686","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":"2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile monohydrate","authors":"Carren Nyapola ,&nbsp;David O. Juma ,&nbsp;Sizwe J. Zamisa ,&nbsp;Eric M. Njogu ,&nbsp;Bernard Omondi","doi":"10.1107/S2414314625004687","DOIUrl":"10.1107/S2414314625004687","url":null,"abstract":"<div><div>The crystal packing is consolidated by O—H⋯N, O—H⋯O, N—H⋯O, and N—H⋯π hydrogen bonds, with the solvent water mol­ecule acting as both donor and acceptor. This results in a two-dimensional hydrogen-bonded network extending parallel to the <em>bc</em> plane.</div></div><div><div>In the title hydrate, [Fe(C₅H₅)(C₁₅H₁₃N₂O₂)]·H₂O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O—H⋯N, O—H⋯O, N—H⋯O and N—H⋯π hydrogen bonds, prominently involving a solvent water mol­ecule. The water mol­ecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent mol­ecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the <em>bc</em> plane<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (312KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251678","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":"2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxo­spiro­[indoline-3,4′-pyran]-3′-carbo­nitrile","authors":"Farid N. Naghiyev ,&nbsp;Tuncer Hökelek ,&nbsp;Victor N. Khrustalev ,&nbsp;Ali N. Khalilov ,&nbsp;Alebel N. Belay","doi":"10.1107/S2414314625003748","DOIUrl":"10.1107/S2414314625003748","url":null,"abstract":"<div><div>In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) and <em>R</em>²₂(12) ring motifs, into (001) sheets.</div></div><div><div>In the title compound, C₂₁H₁₄BrN₃O₃, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) and <em>R</em>²₂(12) ring motifs, into (001) sheets.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (256KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251679","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":"4,12-Diselena-5,6,13,14-tetra­aza­tri­cyclo­[9.3.0.03,7]tetra­deca-1(11),3(7),5,13-tetra­ene","authors":"Dieter Schollmeyer ,&nbsp;Heiner Detert","doi":"10.1107/S2414314625003244","DOIUrl":"10.1107/S2414314625003244","url":null,"abstract":"<div><div>Two almost planar 1,2,3-selena­diazo­les are annulated to a cyclo­octa-1,4-diene with a boat–chair conformation, giving the mol­ecule a butterfly shape.</div></div><div><div>In the title com­pound, C₈H₈N₄Se₂, two almost planar 1,2,3-selena­diazo­les are annulated to a cyclo­octa-1,4-diene with a boat–chair conformation, giving the mol­ecule a butterfly shape.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (244KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251682","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":"tert-Butyl [(4-fluoro-3-isopropoxyisoxazol-5-yl)meth­yl](phenyl­sulfon­yl)carbamate","authors":"Mohd Abdul Fatah Abdul Manan ,&nbsp;David B. Cordes","doi":"10.1107/S2414314625003852","DOIUrl":"10.1107/S2414314625003852","url":null,"abstract":"<div><div>The crystal structure of a 4-fluoro­isoxazole compound bearing a sulfonamide functionality is described.</div></div><div><div>The title compound, C₁₈H₂₃FN₂O₆S, a new derivative of a fluoro­isoxazole containing sulfonamide functionality has been structurally characterized. The C—S—N—C_ipr and C—S—N—C_carb (ipr = 3-isopropoxyisoxazole, carb = carbamate) torsion angles are 111.1 (3)° and −70.0 (4)°, respectively. The sulfonamide functional group of this structure features S=O bond lengths of 1.403 (3) and 1.433 (3) Å, an S—N bond length of 1.672 (4) Å, and an S—C bond length of 1.753 (4) Å. The crystal packing features non-classical C—H⋯O hydrogen-bond inter­actions, with the carbonyl atom acting as a bifurcated acceptor, resulting in an <em>R</em>¹₂(8) ring.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (218KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251677","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}