IUCrDataPub Date : 2025-03-01DOI: 10.1107/S2414314625002421
Dieter Schollmeyer , Heiner Detert
{"title":"rac-4H,5H,6H,7H,8H,9H,10H,11H-Cyclodeca[d][1,2,3]selenadiazole-8-carboxylic acid","authors":"Dieter Schollmeyer , Heiner Detert","doi":"10.1107/S2414314625002421","DOIUrl":"10.1107/S2414314625002421","url":null,"abstract":"<div><div>The chair-shaped molecules in the crystal consist in two pairs of enantiomers with two conformations (ratio 1:3), differing only in the position of two ring carbon atoms.</div></div><div><div>The chair-shaped molecules in the title crystal, C<sub>11</sub>H<sub>16</sub>N<sub>2</sub>O<sub>2</sub>Se, consist of two pairs of enantiomers with two conformations (ratio 1:3), differing only in the position of two ring carbon atoms. Two molecules are connected <em>via</em> carboxylic acid hydrogen bridges.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (249KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767676","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 : 2025-03-01DOI: 10.1107/S2414314625001890
Hypolite Bazié , Eric Ziki , Sorgho Brahima , Veroarisinima Ratsimbazafy , Patrick Roge , Emmanuel Wenger , Abdoulaye Djandé , Claude Lecomte
{"title":"2-Oxo-2H-chromen-7-yl tert-butylacetate","authors":"Hypolite Bazié , Eric Ziki , Sorgho Brahima , Veroarisinima Ratsimbazafy , Patrick Roge , Emmanuel Wenger , Abdoulaye Djandé , Claude Lecomte","doi":"10.1107/S2414314625001890","DOIUrl":"10.1107/S2414314625001890","url":null,"abstract":"<div><div>In the title compound, the dihedral angle between the 2<em>H</em>-chromen-2-one ring system and the <em>tert</em>-butylacetate moiety is 72.72 (9)°. In the crystal, the molecules are connected through C—H⋯O hydrogen bonds, generating <em>C</em>(6) chains and <em>R</em><sub>2</sub><sup>2</sup>(20) loops that are reinforced by weak aromatic π–π stacking interactions.</div></div><div><div>In the title compound, C<sub>15</sub>H<sub>16</sub>O<sub>4</sub>, the dihedral angle between the 2<em>H</em>-chromen-2-one ring system and the <em>tert</em>-butylacetate moiety is 72.72 (9)°. In the crystal, the molecules are connected through C—H⋯O hydrogen bonds, generating <em>C</em>(6) chains and <em>R</em><sub>2</sub><sup>2</sup>(20) loops that are reinforced by weak aromatic π–π stacking interactions. The H⋯H, H⋯O/O⋯H, H⋯C/C⋯H and C⋯C contacts contribute 50.6, 29.1, 8.5 and 6.8%, respectively, to the Hirshfeld surface.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (193KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767672","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 : 2025-03-01DOI: 10.1107/S2414314625001828
Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Anna Yu Zueva , Khammed A. Asadov , Alebel N. Belay , Ibrahim G. Mamedov
{"title":"(E)-1-(2-Hydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one","authors":"Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Anna Yu Zueva , Khammed A. Asadov , Alebel N. Belay , Ibrahim G. Mamedov","doi":"10.1107/S2414314625001828","DOIUrl":"10.1107/S2414314625001828","url":null,"abstract":"<div><div>The title compound contains two almost coplanar phenyl rings and an intramolecular O—H⋯O hydrogen bond.</div></div><div><div>In the title compound, C<sub>16</sub>H<sub>14</sub>O<sub>3</sub>, the phenyl rings are oriented at a dihedral angle of 3.82 (3)° and an intramolecular O—H⋯O hydrogen bond closes an <em>S</em>(6) ring. In the crystal, weak C—H⋯O and C—H⋯π hydrogen bonds and aromatic π–π stacking occurs. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (48.2%), H⋯O/O⋯H (20.0%), H⋯C/C⋯H (16.5%) and C⋯C (12.7%) interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (177KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767670","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 : 2025-03-01DOI: 10.1107/S2414314625002561
José Carlos Palacios Rodríguez , Angel Mendoza , Martha Sosa Rivadeneyra , Sylvain Bernès
{"title":"2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate trihydrate","authors":"José Carlos Palacios Rodríguez , Angel Mendoza , Martha Sosa Rivadeneyra , Sylvain Bernès","doi":"10.1107/S2414314625002561","DOIUrl":"10.1107/S2414314625002561","url":null,"abstract":"<div><div>A layered crystal structure built up from alternating cationic and (anionic + water of crystallization) supramolecular planes parallel to (100) is described for the title hydrated salt.</div></div><div><div>The characterized organic trihydrate title salt, C<sub>17</sub>H<sub>17</sub>N<sub>4</sub><sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>5</sub><sup>−</sup>·3H<sub>2</sub>O or (H<em>L</em>)<sup>+</sup>(Gal)<sup>−</sup>·3H<sub>2</sub>O, with <em>L</em> = 1,3-bis(1<em>H</em>-benzimidazol-2-yl)propane (C<sub>17</sub>H<sub>16</sub>N<sub>4</sub>) and HGal = 3,4,5-trihydroxybenzoic acid (gallic acid, C<sub>7</sub>H<sub>6</sub>O<sub>5</sub>), crystallizes with two formulas per asymmetric unit. One-half of the cations in the crystal feature a bent shape, with the central propyl chain having a <em>gauche</em> conformation, and the other half is nearly linear, with a <em>trans</em> propyl chain. Both cations form two independent herringbone layers in the crystal, which allow efficient π–π interactions between aromatic rings of the benzimidazole moieties. These layers are parallel to (100), and anions and water molecules of crystallization intercalate between these cationic planes. All potential donor groups for hydrogen bonding (NH and OH groups) actually form hydrogen bonds, ensuring a good cohesion between layers of cations and anions, stacked along [100].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (304KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767675","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 : 2025-03-01DOI: 10.1107/S2414314625001932
Frederick P. Malan , Kariska Potgieter , Reinout Meijboom
{"title":"Bis[(2-methoxyphenyl)diphenylphosphane-κP](nitrito-κ2O,O′)silver(I)","authors":"Frederick P. Malan , Kariska Potgieter , Reinout Meijboom","doi":"10.1107/S2414314625001932","DOIUrl":"10.1107/S2414314625001932","url":null,"abstract":"<div><div>The synthesis and single-crystal structure description of a silver(I) diphenyl-2-methoxyphenylphosphine nitrite complex is described.</div></div><div><div>The molecular structure of the title Ag<sup>I</sup> complex, [Ag(NO<sub>2</sub>)(C<sub>19</sub>H<sub>17</sub>OP)<sub>2</sub>], is described, where a distorted tetrahedral coordination environment for the Ag<sup>I</sup> atom is apparent within a O<sub>2</sub>P<sub>2</sub> donor set as the nitrito anion coordinates in a bidentate mode. A fairly large angle for P—Ag—P [129.126 (16)°] is noted. The O—Ag—O chelate angle is = 50.38 (6)° and the P—Ag—O angles lie in the range 99.51 (5) to 118.45 (6)°. In the crystal, C—H⋯O interactions are evident.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (432KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767678","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 : 2025-03-01DOI: 10.1107/S2414314625001038
Joel Gichumbi , Holger B. Friedrich , Sizwe J. Zamisa
{"title":"Chlorido{2-[(4-chlorophenyl)iminomethyl]pyridine-κ2N,N′}(η6-toluene)ruthenium(II) hexafluoridophosphate","authors":"Joel Gichumbi , Holger B. Friedrich , Sizwe J. Zamisa","doi":"10.1107/S2414314625001038","DOIUrl":"10.1107/S2414314625001038","url":null,"abstract":"<div><div>The crystal structure of an arene ruthenium(II) complex bearing a bidentate Schiff base ligand is reported.</div></div><div><div>The asymmetric unit of the title compound, [RuCl(C<sub>7</sub>H<sub>8</sub>)(C<sub>12</sub>H<sub>9</sub>ClN<sub>2</sub>)]PF<sub>6</sub>, contains two cationic ruthenium(II) complexes and two [PF<sub>6</sub>]<sup>−</sup> anions. One of the anions exhibits disorder over two positions. The ruthenium complex adopts a piano-stool geometry, with chelating Schiff base and chlorido ligands occupying three coordination sites, and the arene ring serving as the ‘seat’.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (278KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767674","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 : 2025-03-01DOI: 10.1107/S2414314625002354
Fatima Setifi , Zouaoui Setifi , Hans Reuter , Mohammad Hadi Al-Douh , Abderezak Addala
{"title":"Bis(azido-κN)bis(quinolin-8-amine-κ2N,N′)iron(II) monohydrate","authors":"Fatima Setifi , Zouaoui Setifi , Hans Reuter , Mohammad Hadi Al-Douh , Abderezak Addala","doi":"10.1107/S2414314625002354","DOIUrl":"10.1107/S2414314625002354","url":null,"abstract":"<div><div>In the title compound, [Fe(N<sub>3</sub>)<sub>2</sub>(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>2</sub>]·H<sub>2</sub>O or [Fe(N<sub>3</sub>)<sub>2</sub>(AQ)<sub>2</sub>]·H<sub>2</sub>O, the Fe<sup>II</sup> ion is distorted octahedrally coordinated by two azide ions in a <em>cis</em> position with a <em>syn</em> orientation, while the two amino groups of the AQ ligands are in a <em>cis</em> and the two pyridiyl N atoms are in a <em>trans</em> position.</div></div><div><div>In the hydrated title complex, [Fe(N<sub>3</sub>)<sub>2</sub>(AQ)<sub>2</sub>]·H<sub>2</sub>O (AQ is 8-aminoquinoline, C<sub>9</sub>H<sub>9</sub>N<sub>2</sub>), the Fe<sup>II</sup> ion is coordinated in a distorted octahedral manner by two neutral, chelating AQ ligands and two anionic, monodentate azide (N<sub>3</sub><sup>−</sup>) ions in a <em>syn</em>,<em>cis</em>-configuration. From the two AQ ligands, the pyridyl N atoms are opposite to each other and the amino groups <em>trans</em> to the azide ligands. Distortion results from different Fe—N bond lengths [2.112 (2)–2.231 (2) Å] and 〈(N—Fe—N)<sub><em>cis</em></sub> [75.25 (6)–99.91 (7)°] and 〈(N—Fe—N)<sub><em>trans</em></sub> [159.98 (7)–170.62 (7)°] bond angles. The water molecule acts as the acceptor of hydrogen bonds with the NH<sub>2</sub> groups of both AQ-ligands in one and the same molecule, and as donor to the γ-N and α-N atoms of the azido ligands of two adjacent iron complexes. In addition, both terminal N atoms of the azido ligands are involved in hydrogen bonds with NH<sub>2</sub> groups in neighboring iron complexes, so that the hydrogen-bonding pattern leads to a rod-like arrangement of the molecules in the <em>b</em>-axis direction.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (345KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767671","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 : 2025-03-01DOI: 10.1107/S2414314625002160
Erik de Lange , Eric Cyriel Hosten , Richard Betz
{"title":"2-Methyl-4-thiocyanatoaniline","authors":"Erik de Lange , Eric Cyriel Hosten , Richard Betz","doi":"10.1107/S2414314625002160","DOIUrl":"10.1107/S2414314625002160","url":null,"abstract":"<div><div>The title compound is a rhodanided derivative of <em>ortho</em>-toluidine. The molecules are connected into a three-dimensional network in the crystal structure by means of classical hydrogen bonds and C–H⋯N contacts.</div></div><div><div>The title compound, C<sub>8</sub>H<sub>8</sub>N<sub>2</sub>S, is a rhodanided derivative of <em>ortho</em>-toluidine. Classical hydrogen bonds of the N—H⋯N type, as well as C—H⋯N contacts, connect molecules of the title compound into a three-dimensional network in the crystal structure.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (207KB)</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 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767673","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{4-(allyloxy)-N′-[4-(octyloxy)benzylidene]benzohydrazidato}nickel(II)","authors":"Sultana Shakila Khan , Md. Belayet Hossain Howlader , Md. Chanmiya Sheikh , Ryuta Miyatake , Ennio Zangrando","doi":"10.1107/S2414314625001208","DOIUrl":"10.1107/S2414314625001208","url":null,"abstract":"<div><div>A bischelated mononuclear nickel(II) complex with benzohydrazide ligands bearing an allyloxy group and a long saturated alkyl chain is reported.</div></div><div><div>The central Ni<sup>II</sup> atom in the title complex, [Ni(C<sub>25</sub>H<sub>31</sub>N<sub>2</sub>O<sub>3</sub>)<sub>2</sub>], is located on crystallographic inversion center and adopts a slightly distorted square-planar coordination geometry defined by the imine nitrogen and amide oxygen donors of two chelating symmetry-related ligands in a <em>trans</em> configuration. The Ni—N and Ni—O bond lengths are 1.8685 (15) and 1.8409 (14) Å, respectively, with a chelating N—Ni—O bond angle of 83.79 (6)°. These data are in agreement with those determined for complexes of similar ligands.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (277KB)</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 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11904626/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653101","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 : 2025-02-01DOI: 10.1107/S2414314625001439
Dieter Schollmeyer , Heiner Detert
{"title":"3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol-3-ium bromide","authors":"Dieter Schollmeyer , Heiner Detert","doi":"10.1107/S2414314625001439","DOIUrl":"10.1107/S2414314625001439","url":null,"abstract":"<div><div>The title compound features a selenadiazole five-membered ring attached to a cyclooctene ring. A bromine anion is located in the vicinity of the selenium atom [3.0197 (5) Å].</div></div><div><div>The title compound, C<sub>12</sub>H<sub>19</sub>N<sub>2</sub>O<sub>2</sub>Se<sup>+</sup>·Br<sup>−</sup>, features a selenadiazole five-membered ring attached to a cyclooctene ring. A bromine anion is located in the vicinity of the selenium atom [3.0197 (5) Å]<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (180KB)</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 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11904625/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653099","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}
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