IUCrData最新文献_第8页

3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-imidazol-3-ium bromide (3) - 2-Hy-droxy-eth-yl溴化1 - (4-nitro-phen-yl) 1 h-imidazol-3-ium。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624011386

Halliru Ibrahim , Sizwe J. Zamisa , Muhammad D. Bala , Pinkie Ntola , Holger B. Friedrich

引用次数: 0

Structural insights into 1,4-bis(neopentyloxy)pillar[5]arene and the pyridine host–guest system 1,4-二-（新氧基）柱[5]芳烃和吡啶主客体体系的结构研究。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624010733

Mickey Vinodh , Fatemeh H. Alipour , Talal F. Al-Azemi

{"title":"Structural insights into 1,4-bis(neopentyloxy)pillar[5]arene and the pyridine host–guest system","authors":"Mickey Vinodh , Fatemeh H. Alipour , Talal F. Al-Azemi","doi":"10.1107/S2414314624010733","DOIUrl":"10.1107/S2414314624010733","url":null,"abstract":"<div><div>The crystal structure of a neopentyloxypillar[5]arene with two pyridine molecules encapsulated in the macrocyclic cavity is reported.</div></div><div><div>The crystal structure of 1,4-bis(neopentyloxy)pillar[5]arene, C<sub>95</sub>H<sub>140</sub>N<sub>2</sub>O<sub>10</sub> (<strong>TbuP)</strong>, featuring two encapsulated pyridine molecules, reveals significant host–guest interactions. Interestingly, the pyridine guests are positioned near the neopentyloxy substituents instead of the electron-rich aromatic core of the pillar[5]arene. This spatial arrangement suggests a preference for the pyridine molecules to engage with the aliphatic regions of the host. Detailed analysis of the structural characteristics of this host–guest system (<strong>TbuP·2Py)</strong>, as well as its packing pattern within the crystal network, is presented and discussed.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (522KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618873/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796768","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}

引用次数: 0

3aH,4H,5H,8H,9H,9aH-Cycloocta[d][1,3]dioxole-2-thione 3啊,4 h, 5 h, 8 h, 9 h, 9 ah-cyclo-octa - [d] [1,3] dioxole-2-thione。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624010198

Dieter Schollmeyer , Claudia Kammler , Heiner Detert

引用次数: 0

Bis(azido-κN1)bis(2,2′-dipyridylamine-κ2N1,N1′)iron(II) monohydrate 二（叠氮-κN 1）二-（2,2'-二吡啶胺-κ2 N 1，N 1'）铁（II）一水化合物。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624011167

Fatima Setifi , Zouaoui Setifi , Hans Reuter , Mohammad Hadi Al-Douh , Abderezak Addala

{"title":"Bis(azido-κN1)bis(2,2′-dipyridylamine-κ2N1,N1′)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":"<div><div>Distortions of the octahedral {N<sub>6</sub>}-coordination of the Fe<sup>II</sup> ion in the title complex Fe(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub> are described in terms of bond-length and angle variations alongside to the different kind of intermolecular hydrogen bonds between the azide ions and the dpa ligands of the complex and the water molecule of crystallization.</div></div><div><div>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′-dipyridylamine, C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>), the Fe<sup>II</sup> ion is coordinated in a distorted octahedral manner by two neutral, chelating dpa ligands and two anionic, monodentate azide (N<sub>3</sub><sup>−</sup>) ions in a <em>cis</em>-configuration. Distortion results from different Fe—N bond lengths [2.1397 (13)–2.2254 (12) Å] and (N—Fe—N)<sub><em>cis</em></sub> [80.12 (4)–96.72 (5)°] and (N—Fe—N)<sub><em>trans</em></sub> [166.73 (4)–176.62 (5)°] bond angles. Hydrogen bonds exist between two symmetry-related water molecules 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 molecules 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).<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (324KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","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}

引用次数: 0

(10Z)-4H,5H,6H,7H,8H,9H-Cyclodeca[d][1,2,3]selenadiazole

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624011076

Dieter Schollmeyer , Heiner Detert

引用次数: 0

catena-Poly[[diphenyltin(IV)]-di-μ-isothiocyanato]: an unprecedented layered coordination polymer resulting from bridging κ2N:S thiocyanato ligands 链-聚[[二苯基锡（IV）]-二μ-异硫氰基]：一种前所未有的由κ2 N:S硫氰基配体桥接而成的层状配位聚合物。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624010939

Ann-Kathrin Pancratz , Anne Kamrowski , Hans Reuter

{"title":"catena-Poly[[diphenyltin(IV)]-di-μ-isothiocyanato]: an unprecedented layered coordination polymer resulting from bridging κ2N:S thiocyanato ligands","authors":"Ann-Kathrin Pancratz , Anne Kamrowski , Hans Reuter","doi":"10.1107/S2414314624010939","DOIUrl":"10.1107/S2414314624010939","url":null,"abstract":"<div><div>Diphenyltin(IV) diisothiocyanate, Ph<sub>2</sub>Sn(NCS)<sub>2</sub>, exhibits a new kind of intermolecular association with loss of molecular individuality and formation of a two-dimensional layer structure of octahedrally coordinated tin atoms linked <em>via</em> ambidentate <em>κ</em><sup>2</sup><em>NS</em> thiocyanate ions.</div></div><div><div>In the title compound, diphenyltin(IV) diisothiocyanate, [Sn(NCS)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>]<sub><em>n</em></sub> or Ph<sub>2</sub>Sn(NCS)<sub>2</sub>, comparatively long tin–nitrogen and short tin–sulfur bonds prove that the ambidentate isothiocyanate ion acts as a bridge between two neighboring, octahedrally coordinated tin atoms. As a result, the molecules lose their individuality in favor of a layered coordination polymer that represents a new type of molecular interactions in the structural chemistry of diorganotin(IV) dihalides/pseudohalides. The tin atom is located on a center of inversion.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (232KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","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}

引用次数: 0

2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol ——2,4-Di-chloro-6 N - [2 - (tri-fluoro-meth-yl) phen-yl] carboximido-yl phenol…….

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624010745

Zizipho Xantini , Alfred Muller , Koop Lammertsma

{"title":"2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol","authors":"Zizipho Xantini , Alfred Muller , Koop Lammertsma","doi":"10.1107/S2414314624010745","DOIUrl":"10.1107/S2414314624010745","url":null,"abstract":"<div><div>The title compound was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic <em>Pbca</em> (<em>Z</em> = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the <em>c</em> axis.</div></div><div><div>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 trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic <em>Pbca</em> (<em>Z</em> = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the <em>c</em> axis.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (261KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","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}

引用次数: 0

4′-(2-Methoxyphenyl)-2,2′:6′,2′′-terpyridine 4 ' - (2-Meth-oxy-phen-yl) 2、2’:6 ',2”-terpyridine。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S241431462401143X

Eric M. Njogu , David O. Juma , Sizwe J. Zamisa , Bernard Omondi , Vincent O. Nyamori

{"title":"4′-(2-Methoxyphenyl)-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":"<div><div>In the title compound, 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 <em>R</em><sup>2</sup><sub>2</sub>(6) graph set descriptor, which further interact through C—H⋯π and π–π interactions, creating a two-dimensional supramolecular network propagating in the <em>bc</em> plane.</div></div><div><div>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 <em>trans</em>–<em>trans</em> 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 <em>R</em><sup>2</sup><sub>2</sub>(6) graph set descriptor, which further interact through C—H⋯π and π–π interactions, creating a two-dimensional supramolecular network propagating in the <em>bc</em> plane.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (260KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","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}

引用次数: 0

4-Amino-3,5-dichloropyridine 4-Amino-3 5-di-chloro-pyridine。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624011209

Thankappan Ramalakshmi Anantheeswary , Sundaramoorthy Gomathi , Ramu Shyamaladevi , Samson Jegan Jennifer , Ibrahim Abdul Razak

{"title":"4-Amino-3,5-dichloropyridine","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":"<div><div>The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.</div></div><div><div>The title compound, C<sub>5</sub>H<sub>4</sub>Cl<sub>2</sub>N<sub>2</sub>, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the <em>b-</em>axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified 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%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (202KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","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}

引用次数: 0

Ethyl (2RS,3SR,4RS)-1-ethyl-2-(furan-2-yl)-4-hydroxy-5-oxopyrrolidine-3-carboxylate 乙(老2 rs, 3、4 rs) 1-ethyl-2——4-hy-droxy-5-oxopyrrolidine-3-carboxyl-ate (furan-2-yl)。

IUCrData Pub Date : 2024-11-01 DOI: 10.1107/S2414314624010885

Nor Habibah Mohd Rosli , Mohd Fazli Mohammat , Mohd Abdul Fatah Abdul Manan , David B. Cordes , Aidan P. McKay

{"title":"Ethyl (2RS,3SR,4RS)-1-ethyl-2-(furan-2-yl)-4-hydroxy-5-oxopyrrolidine-3-carboxylate","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":"<div><div>The crystal structure of a pyrrolidine analogue obtained from the stereoselective reduction of the enolic form of 4-hydroxy-2-furyl-pyrrolecarboxylate is described.</div></div><div><div>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 molecules in the asymmetric unit. The five-membered pyrrolidine rings in both molecules exhibit envelope conformations. The <em>N</em>-ethyl group of one of the molecules is disordered over two sets of sites in a 0.836 (4):0.164 (4) ratio. In the crystal, both molecules form inversion dimers through pairwise O—H⋯O hydrogen bonds, generating <em>R</em><sup>2</sup><sub>2</sub>(10) loops, which are linked into a three-dimensional network by weak C—H⋯O hydrogen bonds.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (244KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","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}

引用次数: 0