IUCrDataPub Date : 2025-04-01DOI: 10.1107/S241431462500361X
Izarul Islam , Pijush Kanti Roy , Ennio Zangrando , Pran Gopal Karmaker , Harendra Nath Roy
{"title":"4,4-Dimethyl-2-phenyl-4,5-dihydropyrrolo[2,3,4-kl]acridin-1(2H)-one","authors":"Izarul Islam , Pijush Kanti Roy , Ennio Zangrando , Pran Gopal Karmaker , Harendra Nath Roy","doi":"10.1107/S241431462500361X","DOIUrl":"10.1107/S241431462500361X","url":null,"abstract":"<div><div>In the title compound, the pendant phenyl ring is twisted by 43.85 (1)° with respect to the acridine moiety. The extended structure features aromatic π–π stacking with a centroid-to-centroid distance of 3.489 (2) Å and weak C—H⋯O hydrogen bonds.</div></div><div><div>In the title compound, C<sub>22</sub>H<sub>18</sub>N<sub>2</sub>O, the pendant phenyl ring is twisted by 43.85 (1)° with respect to the acridine moiety, which has almost coplanar atoms apart from the <em>sp</em><sup>3</sup> carbon atoms. The extended structure features aromatic π–π stacking with a centroid-to-centroid distance of 3.489 (2) Å and weak C—H⋯O hydrogen bonds.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (234KB)</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 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144065517","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 : 2025-04-01DOI: 10.1107/S2414314625002779
Segun D. Oladipo , Sizwe J. Zamisa , Robert C. Luckay
{"title":"(E)-N-[4-(Diethylamino)-2-hydroxybenzylidene]-2,4,6-trimethylbenzenaminium nitrate","authors":"Segun D. Oladipo , Sizwe J. Zamisa , Robert C. Luckay","doi":"10.1107/S2414314625002779","DOIUrl":"10.1107/S2414314625002779","url":null,"abstract":"<div><div>The crystal structure of a protonated Schiff base, isolated as its nitrate salt, exhibits a supramolecular chain-like architecture that propagates along the crystallographic <em>b</em>-axis direction and features intermolecular O—H⋯O and C—H⋯O hydrogen-bonding.</div></div><div><div>The crystal structure of the title salt, C<sub>20</sub>H<sub>27</sub>N<sub>2</sub>O<sup>+</sup>·NO<sub>3</sub><sup>−</sup>, has a cationic (<em>E</em>)-mesityl-<em>N</em>-[4-(diethylamino)benzylidene]benzenaminium species and a nitrate counter-ion in the asymmetric-unit. In the crystal, alternating intermolecular O—H⋯O and C—H⋯O hydrogen-bonding occurs between neighbouring protonated Schiff bases and nitrate ions within a supramolecular, chain-like architecture that extends along the crystallographic <em>b</em>-axis direction.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (211KB)</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 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144060079","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-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N′-(4-nitrobenzylidene)acetohydrazide monohydrate","authors":"Murugan Nidhishree , Sundaramoorthy Gomathi , Jeyaraman Selvaraj Nirmalram , Logesh Mathivathanan","doi":"10.1107/S2414314625003645","DOIUrl":"10.1107/S2414314625003645","url":null,"abstract":"<div><div>In the title hydrate, the dihedral angle between the aromatic rings is 9.6 (3)°. In the crystal, N—H⋯O and O—H⋯N hydrogen bonds link the components into (101) sheets.</div></div><div><div>In the title hydrate, C<sub>12</sub>H<sub>11</sub>N<sub>5</sub>O<sub>3</sub>S<sub>2</sub>·H<sub>2</sub>O, the dihedral angle between the aromatic rings is 9.6 (3)°. In the crystal, N—H⋯O and O—H⋯N hydrogen bonds link the components into (101) sheets.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (184KB)</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 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144056739","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 : 2025-04-01DOI: 10.1107/S2414314625003256
Yangkun Dai , Yibo Liu , Marek Mihalkovic , Bin Wen , Lifeng Zhang , Changzeng Fan
{"title":"CaCu1.424Fe0.576Si2","authors":"Yangkun Dai , Yibo Liu , Marek Mihalkovic , Bin Wen , Lifeng Zhang , Changzeng Fan","doi":"10.1107/S2414314625003256","DOIUrl":"10.1107/S2414314625003256","url":null,"abstract":"<div><div>A CaCu<sub>1.424</sub>Fe<sub>0.576</sub>Si<sub>2</sub> phase was obtained during high-pressure sintering of an Si-rich quasicrystal composition prealloy with the nominal chemical composition Si<sub>61</sub>Cu<sub>30</sub>Ca<sub>7</sub>Fe<sub>2</sub>. The obtained phase crystallizes in the space group <em>I</em>4/<em>mmm</em> (No. 139), with <em>a</em> = <em>b</em> = 4.041 Å and <em>c</em> = 10.010 Å.</div></div><div><div>A CaCu<sub>1.424</sub>Fe<sub>0.576</sub>Si<sub>2</sub> phase was obtained during high-pressure sintering of an Si-rich quasicrystal composition prealloy with the nominal chemical composition Si<sub>61</sub>Cu<sub>30</sub>Ca<sub>7</sub>Fe<sub>2</sub>. The obtained phase crystallizes in the space group <em>I</em>4/<em>mmm</em> (No. 139), with <em>a</em> = <em>b</em> = 4.041 Å and <em>c</em> = 10.010 Å. It is isotypic with CaCu<sub>2</sub>Si<sub>2</sub> (<em>a</em> = <em>b</em> = 4.06 Å and <em>c</em> = 9.91 Å) [Palenzona <em>et al.</em> (1986<span><span>#</span></span>). <em>J. Less-Common Met.</em><strong>119</strong>, 199–209] and CaFe<sub>2</sub>Si<sub>2</sub> (<em>a</em> = <em>b</em> = 3.94 Å and <em>c</em> = 10.19 Å) [Hlukhyy <em>et al.</em> (2012<span><span>#</span></span>). <em>Z. Anorg. Allg. Chem.</em><strong>638</strong>, 1619–1619]. It features a co-occupancy of Cu and Fe atoms with a ratio of the refined site-occupancy factors of 0.71 (15):0.29 (15).<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (93KB)</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 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144056474","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 : 2025-03-01DOI: 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}