IUCrDataPub Date : 2025-05-30eCollection Date: 2025-05-01DOI: 10.1107/S2414314625004559
Fang He, Sihui Long
{"title":"2-Methyl-4-[(4-methyl-phen-yl)amino]-benzoic acid.","authors":"Fang He, Sihui Long","doi":"10.1107/S2414314625004559","DOIUrl":"10.1107/S2414314625004559","url":null,"abstract":"<p><p>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 mol-ecules associate to form centrosymmetric acid-acid dimers.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250455"},"PeriodicalIF":0.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142384/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251681","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 : 2025-05-30eCollection Date: 2025-05-01DOI: 10.1107/S241431462500464X
Christian S Parry, Bernard Kwabi-Addo, Timothy R Ramadhar, Raymond J Butcher
{"title":"Di-chlorido-{(<i>E</i>)-<i>N</i>,<i>N</i>-dimethyl-2-[phen-yl(pyridin-2-yl)methyl-idene]hydrazine-1-carbo-thio-amide}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":"<p><p>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 (<i>P</i>2<sub>1</sub>/<i>c</i>) 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-[(<i>E</i>)-[phen-yl(pyridine-2-yl)methyl-idene]amino]-thio-urea (<i>L</i>, Bp44mT), is of inter-est with respect to anti-cancer activity, anti-viral 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 inter-molecular or intra-molecular hydrogen bonding with the supra-molecular features being driven by hydro-phobic, π-π and long-range dispersion forces.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250464"},"PeriodicalIF":0.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142383/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251685","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 : 2025-05-30eCollection Date: 2025-05-01DOI: 10.1107/S2414314625004754
Benjamin Dassonneville, Heiner Detert, Dieter Schollmeyer
{"title":"(3<i>Z</i>)-4-Methyl-9-(4-methyl-benzene-sulfon-yl)-<i>N</i>-phenyl-3<i>H</i>,9<i>H</i>-thio-pyrano[3,4-<i>b</i>]indol-3-imine.","authors":"Benjamin Dassonneville, Heiner Detert, Dieter Schollmeyer","doi":"10.1107/S2414314625004754","DOIUrl":"10.1107/S2414314625004754","url":null,"abstract":"<p><p>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.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250475"},"PeriodicalIF":0.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142394/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251774","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":"Poly[[tetra-aqua-(μ<sub>3</sub>-4-hy-droxy-pyridine-2,6-di-carboxyl-ato)di-μ<sub>2</sub>-oxalato-dipraseodymium(III)] 4.29-hydrate].","authors":"Aaqib Khurshid, Apinpus Rujiwatra, Thammanoon Chuasaard","doi":"10.1107/S2414314625004560","DOIUrl":"10.1107/S2414314625004560","url":null,"abstract":"<p><p>The coordination polymer of crystal formula [Pr<sup>III</sup> <sub>2</sub>(C<sub>7</sub>H<sub>2</sub>NO<sub>5</sub>)(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·4.29H<sub>2</sub>O or [Pr<sup>III</sup> <sub>2</sub>(HCAM)(ox)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·4.29H<sub>2</sub>O was synthesized from praseodymium(III) nitrate in water using chelidamic acid (H<sub>3</sub>CAM) and oxalic acid (H<sub>2</sub>ox). There are two Pr<sup>III</sup> atoms in the asymmetric unit. One metal ion has nine-fold coordination from one pyridyl nitro-gen and eight oxygen atoms from one HCAM<sup>2-</sup>, two ox<sup>2-</sup>, and two coordinating water mol-ecules leading to the formation of a tricapped trigonal {Pr<sup>III</sup>NO<sub>8</sub>} prism. The other metal ion is coordinated by ten oxygen atoms from two HCAM<sup>2-</sup>, two ox<sup>2-</sup>, and two coordinating water mol-ecules, forming a bicapped square {Pr<sup>III</sup>O<sub>10</sub>} unit. The HCAM<sup>2-</sup> linker has a μ<sub>2</sub>-κ<sup>2</sup>:κ<sup>1</sup> chelating coordination mode <i>via</i> its carboxyl-ates and N-pyridyl donors, linking the {Pr<sup>III</sup>NO<sub>8</sub>} and {Pr<sup>III</sup>O<sub>10</sub>} units into infinite chains. The μ<sub>2</sub>-κ<sup>1</sup>:κ<sup>1</sup>:κ<sup>1</sup>:κ<sup>1</sup> bridging carboxyl-ates of the ox<sup>2-</sup> linkers connect adjacent chains into sheets in the <i>ac</i> plane. Adjacent layers further aggregate through inter-molecular hydrogen bonding, most of which involves the water mol-ecules of crystallization, and π-π inter-actions to form a tri-periodic supra-molecular framework. Some of the co-crystallizing water mol-ecules as well as one of the metal-coordinating water mol-ecules are disordered.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250456"},"PeriodicalIF":0.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142396/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251686","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 : 2025-05-30eCollection Date: 2025-05-01DOI: 10.1107/S2414314625004687
Carren Nyapola, David O Juma, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi
{"title":"2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetra-hydro-4<i>H</i>-chromene-3-carbo-nitrile monohydrate.","authors":"Carren Nyapola, David O Juma, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi","doi":"10.1107/S2414314625004687","DOIUrl":"10.1107/S2414314625004687","url":null,"abstract":"<p><p>In the title hydrate, [Fe(C<sub>5</sub>H<sub>5</sub>)(C<sub>15</sub>H<sub>13</sub>N<sub>2</sub>O<sub>2</sub>)]·H<sub>2</sub>O, 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 mol-ecule. The water mol-ecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent mol-ecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the <i>bc</i> plane.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250468"},"PeriodicalIF":0.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142392/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251678","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 : 2025-05-30eCollection Date: 2025-05-01DOI: 10.1107/S241431462500478X
Joseph Tsemeugne, Didier Forest Kouganou Djossu, Dieter Schollmeyer, Pierre Mkounga
{"title":"2-Amino-6-nitro-1,3-benzo-thia-zol-3-ium 3-carb-oxy-4-hy-droxy-benzene-1-sulfonate.","authors":"Joseph Tsemeugne, Didier Forest Kouganou Djossu, Dieter Schollmeyer, Pierre Mkounga","doi":"10.1107/S241431462500478X","DOIUrl":"10.1107/S241431462500478X","url":null,"abstract":"<p><p>In the title salt, C<sub>7</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>S<sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>6</sub>S<sup>-</sup>, the cation is protonated at the thia-zole N atom and the dihedral angle between the nitro group and its attached benzene ring is 3.6 (4)°. In the anion, the sulfonate group is deprotonated and the dihedral angle between the carb-oxy-lic acid grouping and its attached ring is 7.1 (4)° and an intra-molecular O-H⋯O hydrogen bond occurs. In the crystal, cation-to-anion N-H⋯O and anion-to-anion O-H⋯O hydrogen bonds link the component ions into (101) sheets. Aromatic π-π stacking and weak C-H⋯O and C-H⋯S inter-actions also occur.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250478"},"PeriodicalIF":0.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142387/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251680","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 : 2025-05-23eCollection Date: 2025-05-01DOI: 10.1107/S2414314625003839
Claire E Welton, Eric W Reinheimer, Bradley W Smucker
{"title":"Bis(4,4'-bipyridin-1-ium) <i>cis</i>-bis-(1,2-di-cyano-2-sulfido-ethene-1-sulfinato-κ<sup>2</sup> <i>S</i>,<i>S</i>')platinate(2-).","authors":"Claire E Welton, Eric W Reinheimer, Bradley W Smucker","doi":"10.1107/S2414314625003839","DOIUrl":"10.1107/S2414314625003839","url":null,"abstract":"<p><p>Crystals of the sulfinate-containing platinate salt, (C<sub>10</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>[Pt(C<sub>4</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>)<sub>2</sub>], were obtained from a solution of [Pt(4,4'-bpy)<sub>2</sub>(mnt)] after a long period with minimal light (4,4'-bpy is 4,4'-bi-pyridine and mnt is maleo-nitrile-dithiol-ate). In the crystals, the cations associate via C-H⋯O hydrogen bonds with hydrogen bonded (-H⋯) chains of pyridinium anions. The <i>cis</i>-geometry of the sulfinate around the square-planar platinum atom, coupled with a torsion of one of the rings of the pyridinium, engenders multiple hydrogen bonds between the sulfinate oxygen atoms and the pyridinium hydrogen atoms.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250383"},"PeriodicalIF":0.0,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142385/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251683","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 : 2025-05-13eCollection Date: 2025-05-01DOI: 10.1107/S2414314625004158
Marcel Sonneck, Anke Spannenberg, Sebastian Wohlrab, Tim Peppel
{"title":"(<i>E</i>)-1-(4-Bromo-phen-yl)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":"<p><p>The title compound, C<sub>10</sub>H<sub>9</sub>BrO, consists of a <i>para</i>-substituted bromo-phenyl 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 inter-actions.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250415"},"PeriodicalIF":0.0,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142388/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251773","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 : 2025-05-13eCollection Date: 2025-05-01DOI: 10.1107/S2414314625004146
Heiner Detert, Dieter Schollmeyer
{"title":"<i>N</i>-[(1<i>Z</i>)-Cyclo-dec-5-yn-1-yl-idene]hydroxyl-amine.","authors":"Heiner Detert, Dieter Schollmeyer","doi":"10.1107/S2414314625004146","DOIUrl":"10.1107/S2414314625004146","url":null,"abstract":"<p><p>The crystal structure of cyclo-decynone oxime, C<sub>10</sub>H<sub>15</sub>NO, is reported. Two twist-boat-shaped cyclo-alkynes are centrosymmetrically connected <i>via</i> oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250414"},"PeriodicalIF":0.0,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142390/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251776","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":"Bis[5-(anthracen-9-ylmeth-yl)-1,5,9-tri-aza-cyclododecan-1-ium] tetra-chlorido-zincate.","authors":"Yoshimi Ichimaru, Koichi Kato, Wanchun Jin, Masaaki Kurihara, Hiromasa Kurosaki","doi":"10.1107/S2414314625003566","DOIUrl":"10.1107/S2414314625003566","url":null,"abstract":"<p><p>A crystalline salt comprising two monoprotonated polyamine ligands and one tetra-chloro-zincate(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 nitro-gen atoms engaged in intra-molecular hydrogen bonding with other nitro-gen atoms within the macrocyclic ring. In the crystal, the pendant anthracene groups participated in inter-molecular π-π and C-H⋯π inter-actions, contributing to crystal cohesion.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250356"},"PeriodicalIF":0.0,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142395/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251684","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}