IUCrDataPub Date : 2024-11-28eCollection Date: 2024-11-01DOI: 10.1107/S2414314624011386
Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich
{"title":"3-(2-Hy-droxy-eth-yl)-1-(4-nitro-phen-yl)-1<i>H</i>-imidazol-3-ium bromide.","authors":"Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich","doi":"10.1107/S2414314624011386","DOIUrl":"10.1107/S2414314624011386","url":null,"abstract":"<p><p>The mol-ecular structure of the title salt, C<sub>11</sub>H<sub>12</sub>N<sub>3</sub>O<sub>3</sub> <sup>+</sup>·Br<sup>-</sup>, reveals near co-planarity between the the imidazole and 4-nitro-benzene moieties with a dihedral angle of 8.99 (14)° between their planes. A prominent feature in the mol-ecular packing is the bromide anion acting as a double acceptor for O-H⋯Br and C-H⋯Br hydrogen-bonds, leading to a linear chain propagating along [110]. The crystal studied was refined as an inversion twin, with the minor component = 0.081 (8).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241138"},"PeriodicalIF":0.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618875/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796761","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 : 2024-11-28eCollection Date: 2024-11-01DOI: 10.1107/S241431462401143X
Eric M Njogu, David O Juma, Sizwe J Zamisa, Bernard Omondi, Vincent O Nyamori
{"title":"4'-(2-Meth-oxy-phen-yl)-2,2':6',2''-terpyridine.","authors":"Eric M Njogu, David O Juma, Sizwe J Zamisa, Bernard Omondi, Vincent O Nyamori","doi":"10.1107/S241431462401143X","DOIUrl":"10.1107/S241431462401143X","url":null,"abstract":"<p><p>In the title compound, C<sub>22</sub>H<sub>17</sub>N<sub>3</sub>O, the N atoms of the pyridine rings exhibit a typical <i>trans</i>-<i>trans</i> arrangement: the dihedral angles between the central pyridine ring and the peripheral rings are 22.24 (4) and 2.38 (4)°. In the crystal, pairwise C-H⋯N hydrogen bonds form inversion dimers described by an <i>R</i> <sup>2</sup> <sub>2</sub>(6) graph set descriptor, which further inter-act through C-H⋯π and π-π inter-actions, creating a two-dimensional supra-molecular network propagating in the <i>bc</i> plane.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241143"},"PeriodicalIF":0.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618872/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796764","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 : 2024-11-22eCollection Date: 2024-11-01DOI: 10.1107/S2414314624011167
Fatima Setifi, Zouaoui Setifi, Hans Reuter, Mohammad Hadi Al-Douh, Abderezak Addala
{"title":"Bis(azido-κ<i>N</i> <sup>1</sup>)bis-(2,2'-di-pyridyl-amine-κ<sup>2</sup> <i>N</i> <sup>1</sup>,<i>N</i> <sup>1'</sup>)iron(II) monohydrate.","authors":"Fatima Setifi, Zouaoui Setifi, Hans Reuter, Mohammad Hadi Al-Douh, Abderezak Addala","doi":"10.1107/S2414314624011167","DOIUrl":"10.1107/S2414314624011167","url":null,"abstract":"<p><p>In the hydrated title complex, [Fe(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]·H<sub>2</sub>O (dpa is 2,2'-di-pyridyl-amine, C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>), the Fe<sup>II</sup> ion is coordinated in a distorted octa-hedral manner by two neutral, chelating dpa ligands and two anionic, monodentate azide (N<sub>3</sub> <sup>-</sup>) ions in a <i>cis</i>-configuration. Distortion results from different Fe-N bond lengths [2.1397 (13)-2.2254 (12) Å] and (N-Fe-N) <sub><i>cis</i></sub> [80.12 (4)-96.72 (5)°] and (N-Fe-N) <sub><i>trans</i></sub> [166.73 (4)-176.62 (5)°] bond angles. Hydrogen bonds exist between two symmetry-related water mol-ecules as hydrogen donors to the γ-N atoms of azido ligands of two adjacent iron complexes and as acceptors from the amide group of the dpa ligands of two additional iron complexes. The hydrogen-bonding pattern results in eight-membered ⋯H-O-H⋯N⋯ rings and a band-like arrangement of the mol-ecules involved. Additional, weaker hydrogen bonds between the α-N atom of the second azido ligand as acceptors and the amide groups of the second dpa ligands as donors cross-link neighboring bands to layers extending parallel to (001).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241116"},"PeriodicalIF":0.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618867/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796766","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 : 2024-11-22eCollection Date: 2024-11-01DOI: 10.1107/S2414314624011209
Thankappan Ramalakshmi Anantheeswary, Sundaramoorthy Gomathi, Ramu Shyamaladevi, Samson Jegan Jennifer, Ibrahim Abdul Razak
{"title":"4-Amino-3,5-di-chloro-pyridine.","authors":"Thankappan Ramalakshmi Anantheeswary, Sundaramoorthy Gomathi, Ramu Shyamaladevi, Samson Jegan Jennifer, Ibrahim Abdul Razak","doi":"10.1107/S2414314624011209","DOIUrl":"10.1107/S2414314624011209","url":null,"abstract":"<p><p>The title compound, C<sub>5</sub>H<sub>4</sub>Cl<sub>2</sub>N<sub>2</sub>, crystallizes with one mol-ecule in the asymmetric unit. In the crystal, the mol-ecular entities are assembled through strong N-H⋯N hydrogen bonding, forming supra-molecular chains extending along the <i>b-</i>axis direction. These chains are inter-connected by offset π-π stacking inter-actions and consolidated by halogen-π inter-actions. The mol-ecular inter-actions were qu-anti-fied by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) inter-actions. Energy framework analysis using the CE-B3LYP/6-31 G(d,p) basis set revealed that Coulombic inter-actions make a considerable contribution to the total energy and crystal packing.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241120"},"PeriodicalIF":0.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618866/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796765","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 : 2024-11-22eCollection Date: 2024-11-01DOI: 10.1107/S2414314624011210
Lubabalo Ndima, Eric Cyriel Hosten, Richard Betz
{"title":"Tri-phenyl-phospho-nium tri-chlorido-(tri-phenyl-phosphane-κ<i>P</i>)cobaltate(II) benzene disolvate.","authors":"Lubabalo Ndima, Eric Cyriel Hosten, Richard Betz","doi":"10.1107/S2414314624011210","DOIUrl":"10.1107/S2414314624011210","url":null,"abstract":"<p><p>The solvated title compound, (C<sub>18</sub>H<sub>16</sub>P)[CoCl<sub>3</sub>(C<sub>18</sub>H<sub>15</sub>P)]·2C<sub>6</sub>H<sub>6</sub>, is the tri-phenyl-phospho-nium salt of an anionic Co<sup>II</sup> chlorido coordination compound; the asymmetric unit features an ion-pair and two benzene solvent molecules. One of the solvent mol-ecules shows rotational disorder. C-H⋯Cl and P-H⋯Cl contacts connect the individual constituents into infinite chains extending parallel to [010].</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241121"},"PeriodicalIF":0.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618865/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796769","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 : 2024-11-22eCollection Date: 2024-11-01DOI: 10.1107/S241431462401126X
Tashonda M Vaughn, Saneei Soheil, Olalekan M Ogundele, Frank R Fronczek, Rao M Uppu
{"title":"3,5,6-Tri-chloro-pyridin-2-ol.","authors":"Tashonda M Vaughn, Saneei Soheil, Olalekan M Ogundele, Frank R Fronczek, Rao M Uppu","doi":"10.1107/S241431462401126X","DOIUrl":"10.1107/S241431462401126X","url":null,"abstract":"<p><p>The title compound, C<sub>5</sub>H<sub>2</sub>Cl<sub>3</sub>NO, is almost planar. In the crystal, the mol-ecules form centrosymmetric hydrogen-bonded dimers through pairwise O-H⋯N inter-actions to generate <i>R</i> <sup>2</sup> <sub>2</sub>(8) loops.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241126"},"PeriodicalIF":0.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618871/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796762","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 : 2024-11-19eCollection Date: 2024-11-01DOI: 10.1107/S2414314624011076
Dieter Schollmeyer, Heiner Detert
{"title":"(10<i>Z</i>)-4<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>-Cyclo-deca-[<i>d</i>][1,2,3]selena-diazole.","authors":"Dieter Schollmeyer, Heiner Detert","doi":"10.1107/S2414314624011076","DOIUrl":"10.1107/S2414314624011076","url":null,"abstract":"<p><p>The title compound, C<sub>10</sub>H<sub>14</sub>N<sub>2</sub>Se, was prepared from a semicarbazone and selenium dioxide. The planes of the heterocycle and the <i>cis</i> double bond are almost mutually orthogonal and the hexa-methyl-ene tether is nearly strain-free.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241107"},"PeriodicalIF":0.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618876/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796757","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 : 2024-11-19eCollection Date: 2024-11-01DOI: 10.1107/S2414314624010939
Ann-Kathrin Pancratz, Anne Kamrowski, Hans Reuter
{"title":"<i>catena</i>-Poly[[di-phenyl-tin(IV)]-di-μ-iso-thio-cyanato]: an unprecedented layered coordination polymer resulting from bridging κ<sup>2</sup> <i>N</i>:<i>S</i> thio-cyanato ligands.","authors":"Ann-Kathrin Pancratz, Anne Kamrowski, Hans Reuter","doi":"10.1107/S2414314624010939","DOIUrl":"10.1107/S2414314624010939","url":null,"abstract":"<p><p>In the title compound, di-phenyl-tin(IV) diiso-thio-cyanate, [Sn(NCS)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>] <sub><i>n</i></sub> or Ph<sub>2</sub>Sn(NCS)<sub>2</sub>, comparatively long tin-nitro-gen and short tin-sulfur bonds prove that the ambidentate iso-thio-cyanate ion acts as a bridge between two neighboring, octa-hedrally coordinated tin atoms. As a result, the mol-ecules lose their individuality in favor of a layered coordination polymer that represents a new type of mol-ecular inter-actions in the structural chemistry of diorganotin(IV) dihalides/pseudohalides. The tin atom is located on a center of inversion.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241093"},"PeriodicalIF":0.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618869/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796758","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 : 2024-11-19eCollection Date: 2024-11-01DOI: 10.1107/S2414314624010885
Nor Habibah Mohd Rosli, Mohd Fazli Mohammat, Mohd Abdul Fatah Abdul Manan, David B Cordes, Aidan P McKay
{"title":"Ethyl (2<i>RS</i>,3<i>SR</i>,4<i>RS</i>)-1-ethyl-2-(furan-2-yl)-4-hy-droxy-5-oxopyrrolidine-3-carboxyl-ate.","authors":"Nor Habibah Mohd Rosli, Mohd Fazli Mohammat, Mohd Abdul Fatah Abdul Manan, David B Cordes, Aidan P McKay","doi":"10.1107/S2414314624010885","DOIUrl":"10.1107/S2414314624010885","url":null,"abstract":"<p><p>The title racemic oxopyrrolidine compound, C<sub>13</sub>H<sub>17</sub>NO<sub>5</sub>, contains three stereogenic centres and crystallizes with two mol-ecules in the asymmetric unit. The five-membered pyrrolidine rings in both mol-ecules exhibit envelope conformations. The <i>N</i>-ethyl group of one of the mol-ecules is disordered over two sets of sites in a 0.836 (4):0.164 (4) ratio. In the crystal, both mol-ecules form inversion dimers through pairwise O-H⋯O hydrogen bonds, generating <i>R</i> <sup>2</sup> <sub>2</sub>(10) loops, which are linked into a three-dimensional network by weak C-H⋯O hydrogen bonds.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241088"},"PeriodicalIF":0.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618870/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796767","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 : 2024-11-14eCollection Date: 2024-11-01DOI: 10.1107/S2414314624010745
Zizipho Xantini, Alfred Muller, Koop Lammertsma
{"title":"2,4-Di-chloro-6-{<i>N</i>-[2-(tri-fluoro-meth-yl)phen-yl]carboximido-yl}phenol.","authors":"Zizipho Xantini, Alfred Muller, Koop Lammertsma","doi":"10.1107/S2414314624010745","DOIUrl":"10.1107/S2414314624010745","url":null,"abstract":"<p><p>The title compound, C<sub>14</sub>H<sub>8</sub>Cl<sub>2</sub>F<sub>3</sub>NO, was synthesized by the condensation between tri-fluoro-methyl-aniline and di-chloro-salicyl-aldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an ortho-rhom-bic <i>Pbca</i> (<i>Z</i> = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the mol-ecules pack together to form a zigzag pattern along the <i>c</i> axis.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241074"},"PeriodicalIF":0.0,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618864/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796759","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}
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
