IUCrDataPub Date : 2025-06-27eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005735
Heiner Detert, Dieter Schollmeyer
{"title":"<i>rac</i>-4,5-<i>trans</i>-Di-bromo-9,9-di-chloro-<i>cis</i>-bi-cyclo[6.1.0]nona-ne.","authors":"Heiner Detert, Dieter Schollmeyer","doi":"10.1107/S2414314625005735","DOIUrl":"10.1107/S2414314625005735","url":null,"abstract":"<p><p>The crystal structure of the title tetra-halogenated bi-cyclo-nonane, C<sub>9</sub>H<sub>12</sub>Br<sub>2</sub>Cl<sub>2</sub>, is reported. The mol-ecule adopts a distorted twist-chair conformation. The cyclo-propane ring is almost parallel to the plane formed by the four methyl-ene carbon atoms.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250573"},"PeriodicalIF":0.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230603/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593351","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 : 2025-06-27eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005693
José Manuel Bravo-Arredondo, Sylvain Bernès, Karen Mejía, Bertin Anzaldo, Erick Ramírez, David Moro
{"title":"2-Methyl-imidazolium tetra-kis-(2-thenoyltri-fluoroacetonato-κ<sup>2</sup> <i>O</i>,<i>O</i>')neodymium(III).","authors":"José Manuel Bravo-Arredondo, Sylvain Bernès, Karen Mejía, Bertin Anzaldo, Erick Ramírez, David Moro","doi":"10.1107/S2414314625005693","DOIUrl":"10.1107/S2414314625005693","url":null,"abstract":"<p><p>The title complex, (C<sub>4</sub>H<sub>7</sub>N<sub>2</sub>)[Nd(C<sub>8</sub>H<sub>4</sub>F<sub>3</sub>O<sub>2</sub>S)<sub>4</sub>], is a salt formed <i>via</i> the acid-base reaction between 2-thenoyltri-fluoro-acetone (HTTA) and 2-methyl-imidazole (MeIm) in presence of neodymium(III) tri-fluoro-methane-sulfonate. The resulting compound features [Nd(TTA)<sub>4</sub>]<sup>-</sup> anions with the central rare-earth metal cation placed on a twofold rotation axis, and [MeImH]<sup>+</sup> cations, disordered over an inversion centre. Cations and anions are linked through N-H⋯O hydrogen bonds to form zigzag chains running along [001].</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250569"},"PeriodicalIF":0.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230599/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593354","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":"Di-aqua-bis-(dl-α-lipoato-κ<sup>2</sup> <i>O</i>,<i>O</i>')manganese(II).","authors":"Farkhod Raxmatovich Jumabaev, Avez Tuymuradovich Sharipov, Vazirakhon Khasanxoja Kizi Mannopova, Odil Irgashevich Choriyev, Jamshid Mengnorovich Ashurov","doi":"10.1107/S2414314625005656","DOIUrl":"10.1107/S2414314625005656","url":null,"abstract":"<p><p>The manganese(II) coordination compound, [Mn(C<sub>8</sub>H<sub>13</sub>S<sub>2</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], with two bidentate α-lipoate ligands and two coordinating water mol-ecules, has been structurally characterized. The cantral Mn<sup>II</sup> atom lies on a crystallographic twofold rotation axis and adopts a distorted octa-hedral coordination environment, with carboxyl-ate groups chelating the metal in a κ<sup>2</sup> <i>O</i>,<i>O</i>'-binding mode. One of the sulfur atoms within the 1,2-di-thiol-ane ring exhibits positional disorder over two sites, with refined occupancies of 0.92 and 0.08. The complex is isostructural with previously reported Zn<sup>II</sup> and Cd<sup>II</sup> analogues, both of which also display positional disorder in the 1,2-di-thiol-ane ring. The mol-ecules are linked <i>via</i> inter-molecular O-H⋯O and C-H⋯S hydrogen bonds into a di-periodic supramolecular framework parallel to (100).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250565"},"PeriodicalIF":0.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230591/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593358","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 : 2025-06-27eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005644
Marilyn Naeem, Andrew R Chadeayne, James A Golen, David R Manke
{"title":"4-Hy-droxy-<i>N</i>,<i>N</i>-diiso-propyl-tryptammonium hydro-fumarate.","authors":"Marilyn Naeem, Andrew R Chadeayne, James A Golen, David R Manke","doi":"10.1107/S2414314625005644","DOIUrl":"10.1107/S2414314625005644","url":null,"abstract":"<p><p>The solid-state structure of the title salt, C<sub>16</sub>H<sub>25</sub>N<sub>2</sub>O<sup>+</sup>·C<sub>4</sub>H<sub>3</sub>O<sub>4</sub> <sup>-</sup> {systematic name: [2-(4-hy-droxy-1<i>H</i>-indol-3-yl)eth-yl]bis-(propan-2-yl)aza-nium (2<i>E</i>)-3-carb-oxy-prop-2-enoate}, is reported. In the extended structure, the hydro-fumarate anions form linear chains propagating in the [100] direction through O-H⋯O hydrogen bonds that combine with the tryptammonium cations to generate a three-dimensional network linked by O-H⋯O and N-H⋯O hydrogen bonds.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250564"},"PeriodicalIF":0.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230601/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593357","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 : 2025-06-24eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005449
Reham A Mohamed-Ezzat, Galal H Elgemeie, Peter G Jones
{"title":"2,3,4,6-Tetra-<i>O</i>-acetyl-1-[(dimethylcarbamothioyl)sulfanyl]-<i>β</i>-d-galacto-pyran-ose.","authors":"Reham A Mohamed-Ezzat, Galal H Elgemeie, Peter G Jones","doi":"10.1107/S2414314625005449","DOIUrl":"10.1107/S2414314625005449","url":null,"abstract":"<p><p>In the structure of the title compound, C<sub>17</sub>H<sub>25</sub>NO<sub>9</sub>S<sub>2</sub>, the bond lengths in the C-S-C moiety are almost equal at 1.7959 (8) and 1.7877 (9) Å, with a shorter formally double C-S bond of 1.6698 (9) Å at the other sulfur atom. The eight-atom sequence O3-C3-C2-C1-S-C-N-C (using standard sugar numbering) shows an extended conformation. The packing involves 'weak' hydrogen bonds, whereby the three shortest C-H⋯O contacts combine to form layers of mol-ecules parallel to the <i>ab</i> plane.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250544"},"PeriodicalIF":0.0,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230595/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593353","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 : 2025-06-24eCollection Date: 2025-06-01DOI: 10.1107/S241431462500553X
Firudin I Guseinov, Aida I Samigullina, Tuncer Hökelek, Sahil Z Hamidov, Jamal Lasri, Khudayar I Hasanov, Narmina A Guliyeva, Alebel N Belay
{"title":"3-(4-Fluoro-phen-yl)imidazo[1,2-<i>a</i>]pyridine-2-carbaldehyde.","authors":"Firudin I Guseinov, Aida I Samigullina, Tuncer Hökelek, Sahil Z Hamidov, Jamal Lasri, Khudayar I Hasanov, Narmina A Guliyeva, Alebel N Belay","doi":"10.1107/S241431462500553X","DOIUrl":"10.1107/S241431462500553X","url":null,"abstract":"<p><p>In the title compound, C<sub>14</sub>H<sub>9</sub>FN<sub>2</sub>O, the dihedral angle between the imidazo-pyridine fused ring system and the pendant fluoro-phenyl ring is 53.77 (4)°. In the crystal, C-H⋯O and C-H⋯F hydrogen bonds link the mol-ecules into a three-dimensional network. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (30.4%), H⋯C/C⋯H (23.7%), H⋯O/O⋯H (12.2%) and H⋯F/F⋯H (11.1%) inter-actions.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250553"},"PeriodicalIF":0.0,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230593/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593355","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 : 2025-06-24eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005425
Murugesan Ponmagaram, Krishnan Saranraj, Karuppiah Muruga Poopathi Raja
{"title":"Methyl 3-[(<i>tert</i>-but-oxy-carbon-yl)amino]-benzoate.","authors":"Murugesan Ponmagaram, Krishnan Saranraj, Karuppiah Muruga Poopathi Raja","doi":"10.1107/S2414314625005425","DOIUrl":"10.1107/S2414314625005425","url":null,"abstract":"<p><p>In the extended structure of the title compound, C<sub>13</sub>H<sub>17</sub>NO<sub>4</sub>, mol-ecular pairs are connected <i>via</i> N-H⋯O and C-H⋯O hydrogen bonds, generating inversion dimers characterized by <i>R</i> <sup>2</sup> <sub>2</sub>(10) graph-set motifs. These dimers further associate through N-H⋯O and C-H⋯O inter-actions, forming supra-molecular layers lying parallel to the (104) crystallographic plane. Aromatic π-π stacking inter-actions and C-H⋯π contacts contribute to the tri-periodic supra-molecular architecture.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250542"},"PeriodicalIF":0.0,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230597/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593359","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 : 2025-06-20eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005036
Said Abdelghafour Messalti, Fatima Setifi, Uwe Böhme, Zouaoui Setifi, Mohammad Hadi Al-Douh
{"title":"Tris(2,2'-bi-pyridine)-iron(II) tris-(di-cyano-methylidene)methane-diide.","authors":"Said Abdelghafour Messalti, Fatima Setifi, Uwe Böhme, Zouaoui Setifi, Mohammad Hadi Al-Douh","doi":"10.1107/S2414314625005036","DOIUrl":"10.1107/S2414314625005036","url":null,"abstract":"<p><p>The asymmetric unit of the title compound, [Fe(C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>)<sub>3</sub>][C{C(CN)<sub>2</sub>}<sub>3</sub>], contains an iron-bipyridyl unit and one third of two crystallographic independent tris-(di-cyano-methyl-idene)methane-diide units. As a result of crystallographic site symmetry the ratio of cations to anions is 1:1. The tris-(2,2'-bi-pyridine)-iron(II) cation has threefold symmetry. The two crystallographic independent tris-(di-cyano-methyl-idene)methane-diide ions are disordered over two atomic sites having equal occupancy. The anions have 3 symmetry. In the crystal, hydrogen bonds between cations and anions form complex layers parallel to (001). These are supplemented by hydrogen bonds perpendicular to the former, leading to a three-dimensional network.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250503"},"PeriodicalIF":0.0,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230602/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593360","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 : 2025-06-17eCollection Date: 2025-06-01DOI: 10.1107/S2414314625005243
Carolin A M Stein, Elisabetta Alberico, Anke Spannenberg, Matthias Beller, Henrik Junge
{"title":"(η<sup>4</sup>-Tri-methyl-ene-methane)(1,1,1-tris-{[bis-(4-meth-oxy-phen-yl)phosphan-yl]meth-yl}ethane)ruthenium(II) diethyl ether hemisolvate.","authors":"Carolin A M Stein, Elisabetta Alberico, Anke Spannenberg, Matthias Beller, Henrik Junge","doi":"10.1107/S2414314625005243","DOIUrl":"10.1107/S2414314625005243","url":null,"abstract":"<p><p>The title compound, [Ru(C<sub>47</sub>H<sub>51</sub>O<sub>6</sub>P<sub>3</sub>)(C<sub>4</sub>H<sub>6</sub>)]·0.5C<sub>4</sub>H<sub>10</sub>O, consists of an Ru<sup>II</sup> atom coordinated by 1,1,1-tris-{[bis-(4-meth-oxy-phen-yl)phosphan-yl]meth-yl}ethane in κ<sup>3</sup>-coordination mode and an η<sup>4</sup>-coordinating tri-methyl-ene-methane ligand. The complex mol-ecule is co-crystallized with a diethyl ether solvent mol-ecule. A half diethyl ether mol-ecule was considered, whereas additional disordered solvent mol-ecules were removed from the diffraction data with the SQUEEZE procedure in <i>PLATON</i> [Spek (2015 ▸). <i>Acta Cryst</i>. C<b>71</b>, 9-18].</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250524"},"PeriodicalIF":0.0,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230594/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593348","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 : 2025-06-17eCollection Date: 2025-06-01DOI: 10.1107/S2414314625004663
Firudin I Guseinov, Aida I Samigullina, Tuncer Hökelek, Sahil Z Hamidov, Jamal Lasri, Khudayar I Hasanov, Tahir A Javadzade, Alebel N Belay
{"title":"1-[(2-Bromo-phen-yl)di-phenyl-meth-yl]-3-(tri-fluorometh-yl)-1<i>H</i>-pyrazole-1-(tri-phenyl-meth-yl)-3-(tri-fluoro-meth-yl)-1<i>H</i>-pyrazole (0.638:0.362).","authors":"Firudin I Guseinov, Aida I Samigullina, Tuncer Hökelek, Sahil Z Hamidov, Jamal Lasri, Khudayar I Hasanov, Tahir A Javadzade, Alebel N Belay","doi":"10.1107/S2414314625004663","DOIUrl":"10.1107/S2414314625004663","url":null,"abstract":"<p><p>In the title compound, 0.638C<sub>23</sub>H<sub>16</sub>BrF<sub>3</sub>N<sub>2</sub>·0.362C<sub>23</sub>H<sub>17</sub>F<sub>3</sub>N<sub>2</sub>, the Br atom has been partially replaced by an H atom by reaction with NaH. In the crystal, pairwise C-H⋯Br hydrogen bonds link the mol-ecules into centrosymmetric dimers, enclosing <i>R</i> <sup>2</sup> <sub>2</sub>(16) ring motifs. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (40.1%), H⋯F/F⋯H (21.4%) and H⋯C/C⋯H (18.9%) inter-actions.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 6","pages":"x250466"},"PeriodicalIF":0.0,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230598/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593352","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}