IUCrDataPub Date : 2025-06-12eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005176
Fumika Sueyoshi, Ken Sakai
{"title":"4,4'-{[(2,2'-Bi-pyridine)-5,5'-dicarbon-yl]bis-(aza-nedi-yl)}bis-(1-methyl-pyridin-1-ium) bis-[hexa-fluorido-phosphate(V)] acetonitrile disolvate.","authors":"Fumika Sueyoshi, Ken Sakai","doi":"10.1107/S2414314625005176","DOIUrl":"10.1107/S2414314625005176","url":null,"abstract":"<p><p>The new redox-active title compound, C<sub>24</sub>H<sub>22</sub>N<sub>6</sub>O<sub>2</sub> <sup>2+</sup>·2PF<sub>6</sub> <sup>-</sup>·2C<sub>2</sub>H<sub>3</sub>N, a 2,2-bi-pyridine derivative tethered to two <i>N</i>-methyl-pyridinium moieties as electron reservoirs, was synthesized and structurally characterized by <sup>1</sup>H NMR spectroscopy and single-crystal X-ray diffractometry. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF<sub>6</sub>]<sup>-</sup> anion and a CH<sub>3</sub>CN mol-ecule. The cation is completed by inversion symmetry. The crystal structure features hydrogen-bonding and π-π inter-actions.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250517"},"PeriodicalIF":0.0,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230604/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593356","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}
IUCrDataPub Date : 2025-06-12eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005085
Stefan Müller, Anke Spannenberg, Helfried Neumann, Robert Franke, Matthias Beller
{"title":"{α,α'-Bis[(<i>tert</i>-but-yl)(6-meth-oxy-pyridin-2-yl)phosphino]-<i>o</i>-xylene}(η<sup>2</sup>-<i>N</i>-methyl-maleinimide)palladium(0) toluene hemisolvate.","authors":"Stefan Müller, Anke Spannenberg, Helfried Neumann, Robert Franke, Matthias Beller","doi":"10.1107/S2414314625005085","DOIUrl":"10.1107/S2414314625005085","url":null,"abstract":"<p><p>The solvated title compound, [Pd(C<sub>5</sub>H<sub>5</sub>NO<sub>2</sub>)(C<sub>28</sub>H<sub>38</sub>N<sub>2</sub>O<sub>2</sub>P<sub>2</sub>)]·0.5C<sub>7</sub>H<sub>8</sub>, consists of a palladium(0) atom coordinated by a chelating α,α'-bis-[(<i>tert</i>-but-yl)(6-meth-oxy-pyridin-2-yl)phosphino]<i>o</i>-xylene ligand and an η<sup>2</sup>-coordinating <i>N</i>-methyl-maleinimide mol-ecule to generate a 16 electron complex in which the metal atom has a pseudo-square-planar coordination environment. The co-crystallized toluene solvent mol-ecule is disordered about an inversion centre by symmetry. Weak C-H⋯O and C-H⋯N hydrogen bonds connect the components in the extended structure.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250508"},"PeriodicalIF":0.0,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230596/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593349","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}
IUCrDataPub Date : 2025-06-10eCollection Date: 2025-06-01DOI: 10.1107/S2414314625004237
Ping Liao, Yanping Wang, Li Zhong, Jinwei Yuan, Liangru Yang
{"title":"(<i>S</i>,<i>S</i>)-Di-iodido-{3,3'-methyl-enebis[1-(1-hy-droxy-4-methyl-pentan-2-yl)imidazol-2-ylene]}palladium(II) ethanol monosolvate.","authors":"Ping Liao, Yanping Wang, Li Zhong, Jinwei Yuan, Liangru Yang","doi":"10.1107/S2414314625004237","DOIUrl":"10.1107/S2414314625004237","url":null,"abstract":"<p><p>The structure of the title solvated bis-<i>N</i>-heterocyclic carbene palladium(II) complex, [PdI<sub>2</sub>(C<sub>19</sub>H<sub>32</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>O, exhibits a slightly distorted square-planar coord-in-ation at the palladium(II) atom, with the six-membered chelate ring adopting a boat conformation. One disordered ethanol solvent mol-ecule was co-crystallized. There are inter-molecular O-H⋯O hydrogen bonds in the structure. The chiral centers of the precursor imidazolium salt was preserved during the metalation process.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250423"},"PeriodicalIF":0.0,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230600/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593347","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}
IUCrDataPub Date : 2025-06-03eCollection Date: 2025-06-01DOI: 10.1107/S2414314625004705
Rao M Uppu, Frank R Fronczek
{"title":"<i>N</i>-(4-Meth-oxy-2-methyl-5-nitro-phen-yl)acetamide.","authors":"Rao M Uppu, Frank R Fronczek","doi":"10.1107/S2414314625004705","DOIUrl":"10.1107/S2414314625004705","url":null,"abstract":"<p><p>In the title compound, C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>, the four substituents lie out of the phenyl plane by varying degrees. The methyl C atom lies 0.019 (3) Å out of plane, while the meth-oxy O and C atoms lie 0.067 (2) and 0.042 (3) Å out of plane, respectively, with the C-C-O-C torsion angle being 3.3 (2)°. The plane of the nitro group is twisted out of the phenyl plane, forming a dihedral angle of 12.03 (9)° with it. The acetamide substituent is twisted considerably more out of the phenyl plane, forming a dihedral angle of 47.24 (6)° with it. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250470"},"PeriodicalIF":0.0,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230592/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593350","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}
IUCrDataPub Date : 2025-05-01DOI: 10.1107/S2414314625004559
Fang He , Sihui Long
{"title":"2-Methyl-4-[(4-methylphenyl)amino]benzoic acid","authors":"Fang He , Sihui Long","doi":"10.1107/S2414314625004559","DOIUrl":"10.1107/S2414314625004559","url":null,"abstract":"<div><div>The molecules of the title compound form acid–acid homodimers in the crystal structure.</div></div><div><div>In the title compound, C<sub>15</sub>H<sub>15</sub>NO<sub>2</sub>, which was prepared using a Buchwald–Hartwig cross-coupling reaction followed by ester hydrolysis, the dihedral angle between the aromatic rings is 42.44 (7)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (251KB)</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":"144251681","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}
IUCrDataPub Date : 2025-05-01DOI: 10.1107/S2414314625004158
Marcel Sonneck , Anke Spannenberg , Sebastian Wohlrab , Tim Peppel
{"title":"(E)-1-(4-Bromophenyl)but-2-en-1-one","authors":"Marcel Sonneck , Anke Spannenberg , Sebastian Wohlrab , 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, C<sub>10</sub>H<sub>9</sub>BrO, 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 , Koichi Kato , Wanchun Jin , Masaaki Kurihara , 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, (C<sub>24</sub>H<sub>32</sub>N<sub>3</sub>)<sub>2</sub>[ZnCl<sub>4</sub>], 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}
IUCrDataPub Date : 2025-05-01DOI: 10.1107/S241431462500464X
Christian S. Parry , Bernard Kwabi-Addo , Timothy R. Ramadhar , Raymond J. Butcher
{"title":"Dichlorido{(E)-N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide}cadmium(II)","authors":"Christian S. Parry , Bernard Kwabi-Addo , Timothy R. Ramadhar , 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, [CdCl<sub>2</sub>(C<sub>15</sub>H<sub>16</sub>N<sub>4</sub>S)], at 100 K has monoclinic (<em>P</em>2<sub>1</sub>/<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}
IUCrDataPub Date : 2025-05-01DOI: 10.1107/S2414314625004754
Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer
{"title":"(3Z)-4-Methyl-9-(4-methylbenzenesulfonyl)-N-phenyl-3H,9H-thiopyrano[3,4-b]indol-3-imine","authors":"Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625004754","DOIUrl":"10.1107/S2414314625004754","url":null,"abstract":"<div><div>The title indolothiopyrane imine, C<sub>25</sub>H<sub>20</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>, 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, C<sub>25</sub>H<sub>20</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>, 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}
IUCrDataPub Date : 2025-05-01DOI: 10.1107/S2414314625004146
Heiner Detert , Dieter Schollmeyer
{"title":"N-[(1Z)-Cyclodec-5-yn-1-ylidene]hydroxylamine","authors":"Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625004146","DOIUrl":"10.1107/S2414314625004146","url":null,"abstract":"<div><div>The crystal structure of cyclodecynone oxime, C<sub>10</sub>H<sub>15</sub>NO, 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, C<sub>10</sub>H<sub>15</sub>NO, 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}