Acta Crystallographica Section E: Crystallographic Communications最新文献

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Synthesis, crystal structure and Hirshfeld surface analysis of 1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl-1,2-di­hydro­quinoxalin-2(1H)-one 1-[(1-辛基-1H-1,2,3-三唑-4-基)甲基]-3-苯基-1,2-二氢喹喔啉-2(1H)-酮的合成、晶体结构和 Hirshfeld 表面分析
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007746
Nadeem Abad , Joel T. Mague , Camille Kalonji Mubengayi , Abdulsalam Alsubari , El Mokhtar Essassi , Youssef Ramli
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl-1,2-di­hydro­quinoxalin-2(1H)-one","authors":"Nadeem Abad ,&nbsp;Joel T. Mague ,&nbsp;Camille Kalonji Mubengayi ,&nbsp;Abdulsalam Alsubari ,&nbsp;El Mokhtar Essassi ,&nbsp;Youssef Ramli","doi":"10.1107/S2056989024007746","DOIUrl":"10.1107/S2056989024007746","url":null,"abstract":"<div><p>The di­hydro­quinoxaline unit in the title mol­ecule is not quite planar and the mol­ecule adopts a hairpin conformation due in part to an intra­molecular C—H⋯O hydrogen bond. In the crystal, the polar portions of the mol­ecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C= O⋯π(ring) inter­actions, forming thick layers parallel to the <em>bc</em> plane and with the <em>n</em>-octyl groups on the outside surfaces.</p></div><div><p>In the title mol­ecule, C<sub>25</sub>H<sub>29</sub>N<sub>5</sub>O, the di­hydro­quinoxaline unit is not quite planar (r.m.s. deviation = 0.030 Å) as there is a dihedral angle of 2.69 (3)° between the mean planes of the constituent rings and the mol­ecule adopts a hairpin conformation. In the crystal, the polar portions of the mol­ecules are associated through C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) and C=O⋯π(ring) inter­actions, forming thick layers parallel to the <em>bc</em> plane and with the <em>n</em>-octyl groups on the outside surfaces.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 936-941"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922356","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
Crystal structure of (1,4,7,10,13,16-hexa­oxa­cycloocta­decane-κ6O)potassium-μ-oxalato-tri­phenylstannate(IV), the first reported 18-crown-6-stabilized potassium salt of tri­phenyl­oxalatostannate (1,4,7,10,13,16-六氧杂环十八烷-κ6O)钾-μ-草酸-三苯基锡酸(IV)的晶体结构,这是首次报道的 18 冠 6 稳定的三苯基氧杂丙烷锡酸钾盐
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007758
Xueqing Song , William Li , Yolanda Torres , Tazena Greaves
{"title":"Crystal structure of (1,4,7,10,13,16-hexa­oxa­cycloocta­decane-κ6O)potassium-μ-oxalato-tri­phenylstannate(IV), the first reported 18-crown-6-stabilized potassium salt of tri­phenyl­oxalatostannate","authors":"Xueqing Song ,&nbsp;William Li ,&nbsp;Yolanda Torres ,&nbsp;Tazena Greaves","doi":"10.1107/S2056989024007758","DOIUrl":"10.1107/S2056989024007758","url":null,"abstract":"<div><p>The single-crystal X-ray structure of [(18-crown-6)K][SnPh<sub>3</sub>(ox)] (ox = C<sub>2</sub>O<sub>4</sub><sup>2−</sup>) is reported. Integrity between neighboring mol­ecules in the solid state is maintained by an array of C—H⋯O hydrogen bonds and C—H⋯π inter­actions.</p></div><div><p>The title complex, (1,4,7,10,13,16-hexa­oxa­cyclo­octa­decane-1κ<sup>6</sup><em>O</em>)(μ-oxalato-1κ<sup>2</sup><em>O</em><sup>1</sup>,<em>O</em><sup>2</sup>:2κ<sup>2</sup><em>O</em><sup>1′</sup>,<em>O</em><sup>2′</sup>)triphenyl-2κ<sup>3</sup><em>C</em>-potassium(I)tin(IV), [KSn(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>(C<sub>2</sub>O<sub>4</sub>)(C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>)] or K[18-Crown-6][(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>SnO<sub>4</sub>C<sub>2</sub>], was synthesized. The complex consists of a potassium cation coordinated to the six oxygen atoms of a crown ether mol­ecule and the two oxygen atoms of the oxalatotri­phenyl­stannate anion. It crystallizes in the monoclinic crystal system within the space group <em>P</em>2<sub>1</sub>. The tin atom is coordinated by one chelating oxalate ligand and three phenyl groups, forming a <em>cis</em>-trigonal–bipyramidal geometry around the tin atom. The cations and anions form ion pairs, linked through carbonyl coordination to the potassium atoms. The crystal structure features C—H⋯O hydrogen bonds between the oxygen atoms of the oxalate group and the hydrogen atoms of the phenyl groups, resulting in an infinite chain structure extending along <em>a</em>-axis direction. The primary inter-chain inter­actions are van der Waals forces.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 951-955"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150084","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
Crystal structure, Hirshfeld surface analysis, DFT and the mol­ecular docking studies of 3-(2-chloro­acet­yl)-2,4,6,8-tetra­phenyl-3,7-di­azabicyclo­[3.3.1]nonan-9-one 3-(2-氯乙酰基)-2,4,6,8-四苯基-3,7-二氮杂双环[3.3.1]壬烷-9-酮的晶体结构、Hirshfeld 表面分析、DFT 和分子对接研究
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008302
Sivagnanam Divyabharathi , Anjalai Ramachandran Karthiga , Rajans Reshwen Shalo , Krishnan Rajeswari , Thankakan Vidhyasagar , Sivashanmugam Selvanayagam
{"title":"Crystal structure, Hirshfeld surface analysis, DFT and the mol­ecular docking studies of 3-(2-chloro­acet­yl)-2,4,6,8-tetra­phenyl-3,7-di­azabicyclo­[3.3.1]nonan-9-one","authors":"Sivagnanam Divyabharathi ,&nbsp;Anjalai Ramachandran Karthiga ,&nbsp;Rajans Reshwen Shalo ,&nbsp;Krishnan Rajeswari ,&nbsp;Thankakan Vidhyasagar ,&nbsp;Sivashanmugam Selvanayagam","doi":"10.1107/S2056989024008302","DOIUrl":"10.1107/S2056989024008302","url":null,"abstract":"<div><p>In the bicyclic title compound, C<sub>33</sub>H<sub>29</sub>ClN<sub>2</sub>O<sub>2</sub>, the two piperidine rings of the di­aza­bicylco moiety adopt distorted-chair conformations.</p></div><div><p>In the title compound, C<sub>33</sub>H<sub>29</sub>ClN<sub>2</sub>O<sub>2</sub>, the two piperidine rings of the di­aza­bicyclo moiety adopt distorted-chair conformations. Inter­molecular C—H⋯π inter­actions are mainly responsible for the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (52.3%). The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined mol­ecular structure in the solid state.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 981-985"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150492","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
Synthesis, crystal structure, and Hirshfeld surface analysis of 1,3-di­hydro-2H-benzimidazol-2-iminium 3-carb­oxy-4-hy­droxy­benzene­sulfonate 1,3-di-hydro-2H-benzimidazol-2-iminium 3-carb-oxy-4-hy-droxy-benzene-sulfonate 的合成、晶体结构和 Hirshfeld 表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008557
Salmon Mukhammadiev , Sarvar Rajabov , Akmaljon Tojiboev , Jamshid Ashurov , Sardor Murodov , Shahlo Daminova
{"title":"Synthesis, crystal structure, and Hirshfeld surface analysis of 1,3-di­hydro-2H-benzimidazol-2-iminium 3-carb­oxy-4-hy­droxy­benzene­sulfonate","authors":"Salmon Mukhammadiev ,&nbsp;Sarvar Rajabov ,&nbsp;Akmaljon Tojiboev ,&nbsp;Jamshid Ashurov ,&nbsp;Sardor Murodov ,&nbsp;Shahlo Daminova","doi":"10.1107/S2056989024008557","DOIUrl":"10.1107/S2056989024008557","url":null,"abstract":"<div><div>The asymmetric unit of the title salt comprises two 1,3-di­hydro-2<em>H</em>-benzimidazol-2-iminium cations and two 2-hy­droxy-5-sulfobenzoate anions (<em>Z</em>′ = 2). In the crystal, the mol­ecules inter­act through N—H⋯O, O—H⋯O hydrogen bonds and C—O⋯π contacts. The hydrogen-bonding inter­actions lead to the formation of layers parallel to (<blockquote><div><figure><img></figure></div></blockquote>01).</div></div><div><div>The asymmetric unit of the title salt, C<sub>7</sub>H<sub>8</sub>N<sub>3</sub><sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>6</sub>S<sup>−</sup>, comprises two 1,3-di­hydro-2<em>H</em>-benzimidazol-2-iminium cations and two 2-hy­droxy-5-sulfobenzoate anions (<em>Z</em>′ = 2). In the crystal, the mol­ecules inter­act through N—H⋯O, O—H⋯O hydrogen bonds and C—O⋯π contacts. The hydrogen-bonding inter­actions lead to the formation of layers parallel to (<blockquote><div><figure><img></figure></div></blockquote>01). Hirshfeld surface analysis revealed that H⋯H contacts contribute to most of the crystal packing with 38.9%, followed by H⋯O contacts with 36.2%.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 999-1002"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451492/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379875","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
Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methyl­sulfan­yl)-5-oxo-4,4-diphenyl-4,5-di­hydro-1H-imidazol-1-yl]acetate (thio­phenytoin derivative) 2-[2-(甲硫基)-5-氧代-4,4-二苯基-4,5-二氢-1H-咪唑-1-基]乙酸乙酯(硫苯妥英衍生物)的合成、晶体结构和 Hirshfeld 表面
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007345
Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Abdulsalam Alsubari , Ahlam I. Al-Sulami , Basmah H. Allehyani , Wafa O. Alsulami , Joel T. Mague , Youssef Ramli
{"title":"Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methyl­sulfan­yl)-5-oxo-4,4-diphenyl-4,5-di­hydro-1H-imidazol-1-yl]acetate (thio­phenytoin derivative)","authors":"Abderrazzak El Moutaouakil Ala Allah ,&nbsp;Benson M. Kariuki ,&nbsp;Abdulsalam Alsubari ,&nbsp;Ahlam I. Al-Sulami ,&nbsp;Basmah H. Allehyani ,&nbsp;Wafa O. Alsulami ,&nbsp;Joel T. Mague ,&nbsp;Youssef Ramli","doi":"10.1107/S2056989024007345","DOIUrl":"10.1107/S2056989024007345","url":null,"abstract":"<div><p>The di­hydro­imidazole ring in the title mol­ecule is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the <em>a</em>- and <em>c-</em>axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the <em>ac</em> plane.</p></div><div><p>The di­hydro­imidazole ring in the title mol­ecule, C<sub>20</sub>H<sub>20</sub>N<sub>2</sub>O<sub>3</sub>S, is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. The methyl­sulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the <em>a</em>- and <em>c-</em>axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the <em>ac</em> plane. The major contributors to the Hirshfeld surface are C⋯H/H⋯C, O⋯H/H⋯O and S⋯H/H⋯S contacts at 20.5%, 14.7% and 4.9%, respectively.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 926-930"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141922179","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
Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo­phen­yl)-1,2,3,4-tetra­hydro­quinolin-4-yl]pyrrolidin-2-one 1-[6-溴-2-(3-溴苯基)-1,2,3,4-四氢喹啉-4-基]吡咯烷-2-酮的晶体结构和 Hirshfeld 表面分析
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008144
Anastasia A. Pronina , Alexandra G. Kutasevich , Mikhail S. Grigoriev , Khudayar I. Hasanov , Nurlana D. Sadikhova , Tahir A. Javadzade , Mehmet Akkurt , Ajaya Bhattarai
{"title":"Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo­phen­yl)-1,2,3,4-tetra­hydro­quinolin-4-yl]pyrrolidin-2-one","authors":"Anastasia A. Pronina ,&nbsp;Alexandra G. Kutasevich ,&nbsp;Mikhail S. Grigoriev ,&nbsp;Khudayar I. Hasanov ,&nbsp;Nurlana D. Sadikhova ,&nbsp;Tahir A. Javadzade ,&nbsp;Mehmet Akkurt ,&nbsp;Ajaya Bhattarai","doi":"10.1107/S2056989024008144","DOIUrl":"10.1107/S2056989024008144","url":null,"abstract":"<div><p>In the crystal, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of mol­ecules along the <em>c</em> axis are connected by C—H⋯π inter­actions.</p></div><div><p>This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo­phen­yl)-1,2,3,4-tetra­hydro­quinolin-4-yl]pyrrolidin-2-one, C<sub>19</sub>H<sub>18</sub>Br<sub>2</sub>N<sub>2</sub>O. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of mol­ecules along the <em>c</em> axis are connected by C—H⋯π inter­actions. According to a Hirshfeld surface study, H⋯H (36.9%), Br⋯H/H⋯Br (28.2%) and C⋯H/H⋯C (24.3%) inter­actions are the most significant contributors to the crystal packing.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 967-972"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150489","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
[SnF(bipy)(H2O)]2[SnF6], a mixed-valent inorganic tin(II)–tin(IV) compound [SnF(bipy)(H2O)]2[SnF6],一种混合价的无机锡(II)-锡(IV)化合物
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007400
Natalia Röwekamp-Krugley , Hans Reuter
{"title":"[SnF(bipy)(H2O)]2[SnF6], a mixed-valent inorganic tin(II)–tin(IV) compound","authors":"Natalia Röwekamp-Krugley ,&nbsp;Hans Reuter","doi":"10.1107/S2056989024007400","DOIUrl":"10.1107/S2056989024007400","url":null,"abstract":"<div><p>The title compound represents a ionic mixed-valent tin(II)–tin(IV) compound with the bivalent tin atom as central atom of the cation and the tetra­valent tin atom as central atom of the anion. Regarding the first and second coordination sphere, the bivalent tin atom is fourfold, seesaw and fivefold, trapezoid–pyramidal coordinated while the tetra­valent tin atom exhibits an octa­hedral coordination.</p></div><div><p>In the title compound, bis­[aqua­(2,2′-bi­pyridine)­fluorido­tin(II)] hexa­fluorido­tin(IV), [SnF(C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>)(H<sub>2</sub>O)]<sub>2</sub>[SnF<sub>6</sub>], an ionic mixed-valent tin(II)–tin(IV) compound, the bivalent tin atom is the center atom of the cation and the tetra­valent tin atom is the center atom of the anion. With respect to the first coordination sphere, the cation is monomeric, with the tin(II) atom having a fourfold seesaw coordination with a fluorine atom in an equatorial position, a water mol­ecule in an axial position and the two nitro­gen atoms of the chelating 2,2′-bi­pyridine ligand in the remaining axial and equatorial positions. The bond lengths and angles of this hypervalent first coordination sphere are described by 2<em>c</em>–2<em>e</em> and 3<em>c</em>–4<em>e</em> bonds, respectively, all of which are based on the orthogonal 5<em>p</em> orbitals of the tin atom. In the second coordination sphere, which is based on an additional, very long tin–fluorine bond that leads to dimerization of the cation, the tin atom is trapezoidal–pyramidally coordinated. The tetra­valent tin atom of the centrosymmetric anion has an octa­hedral coordination. The differences in its tin–fluorine bond lengths are attributed to hydrogen bonding, as the two of the four fluorine atoms are each involved in two hydrogen bonds, linking anions and cations together to form strands.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 921-925"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150082","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
Crystal structure and Hirshfeld surface analysis of di­chlorido­[2-(3-cyclo­pentyl-1,2,4-triazol-5-yl-κN4)pyridine-κN]palladium(II) di­methyl­formamide monosolvate 二氯[2-(3-环戊基-1,2,4-三唑-5-基-κN4)吡啶-κN]钯(II)二甲基甲酰胺单溶胶的晶体结构和希尔施菲尔德表面分析
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007801
Viktoriya V. Dyakonenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Ganna V. Ivanova , Rostyslav D. Lampeka
{"title":"Crystal structure and Hirshfeld surface analysis of di­chlorido­[2-(3-cyclo­pentyl-1,2,4-triazol-5-yl-κN4)pyridine-κN]palladium(II) di­methyl­formamide monosolvate","authors":"Viktoriya V. Dyakonenko ,&nbsp;Dmytro M. Khomenko ,&nbsp;Roman O. Doroshchuk ,&nbsp;Ganna V. Ivanova ,&nbsp;Rostyslav D. Lampeka","doi":"10.1107/S2056989024007801","DOIUrl":"10.1107/S2056989024007801","url":null,"abstract":"<div><p>The crystal structure of mononuclear di­chlorido­palladium(II) complex with 2-(3-cyclo­pentyl-1,2,4-triazol-5-yl)pyridine is reported and discussed.</p></div><div><p>This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl<sub>2</sub>(C<sub>12</sub>H<sub>14</sub>N<sub>4</sub>)]·C<sub>3</sub>H<sub>7</sub>NO. The compound crystalizes in the <em>P</em>2<sub>1</sub>/<em>c</em> space group of the monoclinic system. The asymmetric unit contains one neutral complex Pd(H<em>L</em><sup>c-Pe</sup>)Cl<sub>2</sub> [H<em>L</em><sup>c-Pe</sup> is 2-(3-cyclo­pentyl-1,2,4-triazol-5-yl)pyridine] and one mol­ecule of DMF as a solvate. The Pd atom has a square-planar coordination. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to the <em>bc</em> plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 41.4%. The contribution of the N⋯H/H⋯N and H⋯O/O⋯H inter­actions is somewhat smaller, amounting to 12.4% and 5%, respectively.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 956-960"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150085","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
Crystal structure and Hirshfeld surface analysis of (E)-N-(2-styrylphen­yl)benzene­sulfonamide (E)-N-(2-styrylphen-yl)benzene-sulfonamide 的晶体结构和 Hirshfeld 表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008892
Dharani Albert A. M. , Achyuta Nagaraj , Kanagasabai Somarathinam , Pavunkumar Vinayagam , Mohanakrishnan Arasambattu K. , Gugan Kothandan
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引用次数: 0
Synthesis, non-spherical structure refinement and Hirshfeld surface analysis of racemic 2,2′-diisobut­oxy-1,1′-bi­naphthalene 外消旋 2,2'-diisobut-oxy-1,1'-bi-naphthalene 的合成、非球形结构完善和 Hirshfeld 表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024009101
Pénayori Marie-Aimée Coulibaly , Eric Ziki , Yvon Bibila Mayaya Bisseyou , Tchambaga Etienne Camara , Souleymane Coulibaly , Drissa Sissouma
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引用次数: 0
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