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3-(2-Hy-droxy-eth-yl)-1-(4-nitro-phen-yl)-1H-imidazol-3-ium bromide.
Pub Date : 2024-11-28 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624011386
Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich

The mol-ecular structure of the title salt, C11H12N3O3 +·Br-, 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).

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引用次数: 0
4'-(2-Meth-oxy-phen-yl)-2,2':6',2''-terpyridine.
Pub Date : 2024-11-28 eCollection Date: 2024-11-01 DOI: 10.1107/S241431462401143X
Eric M Njogu, David O Juma, Sizwe J Zamisa, Bernard Omondi, Vincent O Nyamori

In the title compound, C22H17N3O, the N atoms of the pyridine rings exhibit a typical trans-trans 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 R 2 2(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 bc plane.

{"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}
引用次数: 0
Bis(azido-κN 1)bis-(2,2'-di-pyridyl-amine-κ2 N 1,N 1')iron(II) monohydrate.
Pub Date : 2024-11-22 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624011167
Fatima Setifi, Zouaoui Setifi, Hans Reuter, Mohammad Hadi Al-Douh, Abderezak Addala

In the hydrated title complex, [Fe(dpa)2(N3)2]·H2O (dpa is 2,2'-di-pyridyl-amine, C10H9N3), the FeII ion is coordinated in a distorted octa-hedral manner by two neutral, chelating dpa ligands and two anionic, monodentate azide (N3 -) ions in a cis-configuration. Distortion results from different Fe-N bond lengths [2.1397 (13)-2.2254 (12) Å] and (N-Fe-N) cis [80.12 (4)-96.72 (5)°] and (N-Fe-N) trans [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).

在水合标题配合物[Fe(dpa)2(N3)2]-H2O(dpa 是 2,2'-二吡啶基-胺,C10H9N3)中,FeII 离子由两个中性螯合 dpa 配体和两个阴离子单齿叠氮化物 (N3 -) 离子以顺式配位以扭曲的八面体方式配位。不同的 Fe-N 键长 [2.1397 (13)-2.2254 (12) Å] 和 (N-Fe-N) 顺式 [80.12 (4)-96.72 (5)°] 和 (N-Fe-N) 反式 [166.73 (4)-176.62 (5)°] 键角导致了畸变。两个对称性相关的水分子之间存在氢键,它们是两个相邻铁络合物叠氮配体 γ-N 原子的氢供体,也是另外两个铁络合物 dpa 配体酰胺基团的氢受体。这种氢键模式产生了八元⋯H-O-H⋯N⋯环以及相关分子的带状排列。作为受体的第二个叠氮配体的 α-N 原子和作为供体的第二个 dpa 配体的酰胺基团之间的其他较弱氢键将邻近的带交联成平行于 (001) 延伸的层。
{"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}
引用次数: 0
4-Amino-3,5-di-chloro-pyridine.
Pub Date : 2024-11-22 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624011209
Thankappan Ramalakshmi Anantheeswary, Sundaramoorthy Gomathi, Ramu Shyamaladevi, Samson Jegan Jennifer, Ibrahim Abdul Razak

The title compound, C5H4Cl2N2, 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 b-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.

标题化合物 C5H4Cl2N2 在不对称单元中结晶出一个分子单元。在晶体中,分子单元通过强大的 N-H⋯N 氢键结合在一起,形成沿 b 轴方向延伸的超分子链。这些链通过偏移的π-π堆叠相互作用相互连接,并通过卤素-π相互作用加以巩固。通过 Hirshfeld 表面分析对分子间作用进行了反分析,结果表明 Cl⋯H/H⋯Cl (40.1%)、H⋯H (15.7%) 和 N⋯H / H⋯N (13.1%) 的作用对分子间作用有重大贡献。利用 CE-B3LYP/6-31 G(d,p) 基集进行的能量框架分析表明,库仑相互作用对总能量和晶体堆积有相当大的贡献。
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引用次数: 0
Tri-phenyl-phospho-nium tri-chlorido-(tri-phenyl-phosphane-κP)cobaltate(II) benzene disolvate.
Pub Date : 2024-11-22 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624011210
Lubabalo Ndima, Eric Cyriel Hosten, Richard Betz

The solvated title compound, (C18H16P)[CoCl3(C18H15P)]·2C6H6, is the tri-phenyl-phospho-nium salt of an anionic CoII 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].

溶解的标题化合物 (C18H16P)[CoCl3(C18H15P)]-2C6H6,是阴离子 CoII 氯配位化合物的三苯基磷鎓盐,其不对称单元具有一个离子对和两个苯溶剂分子。其中一个溶剂分子显示出旋转紊乱。C-H⋯Cl 和 P-H⋯Cl 触点将各个成分连接成平行于 [010] 延伸的无限链。
{"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}
引用次数: 0
3,5,6-Tri-chloro-pyridin-2-ol.
Pub Date : 2024-11-22 eCollection Date: 2024-11-01 DOI: 10.1107/S241431462401126X
Tashonda M Vaughn, Saneei Soheil, Olalekan M Ogundele, Frank R Fronczek, Rao M Uppu

The title compound, C5H2Cl3NO, is almost planar. In the crystal, the mol-ecules form centrosymmetric hydrogen-bonded dimers through pairwise O-H⋯N inter-actions to generate R 2 2(8) loops.

标题化合物 C5H2Cl3NO 几乎呈平面状。在晶体中,分子结构通过成对的 O-H⋯N 相互作用形成中心对称的氢键二聚体,从而产生 R 2 2(8) 环。
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引用次数: 0
(10Z)-4H,5H,6H,7H,8H,9H-Cyclo-deca-[d][1,2,3]selena-diazole.
Pub Date : 2024-11-19 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624011076
Dieter Schollmeyer, Heiner Detert

The title compound, C10H14N2Se, was prepared from a semicarbazone and selenium dioxide. The planes of the heterocycle and the cis double bond are almost mutually orthogonal and the hexa-methyl-ene tether is nearly strain-free.

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引用次数: 0
catena-Poly[[di-phenyl-tin(IV)]-di-μ-iso-thio-cyanato]: an unprecedented layered coordination polymer resulting from bridging κ2 N:S thio-cyanato ligands.
Pub Date : 2024-11-19 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624010939
Ann-Kathrin Pancratz, Anne Kamrowski, Hans Reuter

In the title compound, di-phenyl-tin(IV) diiso-thio-cyanate, [Sn(NCS)2(C6H5)2] n or Ph2Sn(NCS)2, 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.

在标题化合物--二苯基锡(IV)二异硫氰酸盐 [Sn(NCS)2(C6H5)2] n 或 Ph2Sn(NCS)2 中,相对较长的锡-硝基键和较短的锡-硫键证明,同位异硫氰酸盐离子充当了两个相邻八面体配位锡原子之间的桥梁。因此,分子小体失去了它们的个体性,而形成了一种层状配位聚合物,它代表了二碘甘锡(IV)二卤化物/假卤化物结构化学中一种新型的分子小体相互作用。锡原子位于一个反转中心。
{"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}
引用次数: 0
Ethyl (2RS,3SR,4RS)-1-ethyl-2-(furan-2-yl)-4-hy-droxy-5-oxopyrrolidine-3-carboxyl-ate.
Pub Date : 2024-11-19 eCollection 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

The title racemic oxopyrrolidine compound, C13H17NO5, 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 N-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 R 2 2(10) loops, which are linked into a three-dimensional network by weak C-H⋯O hydrogen bonds.

{"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}
引用次数: 0
2,4-Di-chloro-6-{N-[2-(tri-fluoro-meth-yl)phen-yl]carboximido-yl}phenol.
Pub Date : 2024-11-14 eCollection Date: 2024-11-01 DOI: 10.1107/S2414314624010745
Zizipho Xantini, Alfred Muller, Koop Lammertsma

The title compound, C14H8Cl2F3NO, 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 Pbca (Z = 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 c axis.

标题化合物 C14H8Cl2F3NO 是由三氟甲基苯胺和二氯水杨醛通过亲核加成缩合而成,形成半氨基,然后脱水生成亚胺。该化合物结晶于正交双室 Pbca(Z = 8)空间群,两个芳香环之间的二面角为 44.70 (5)°。在晶体中,分子胚珠沿着 c 轴聚集在一起,形成人字形图案。
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引用次数: 0
期刊
IUCrData
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