Journal of Chemical Crystallography最新文献

{"title":"Synthesis, Structural Characterization and Fluorescent Property of Cd(II) Coordination Polymer Containing Pyridinium Zwitterionic Ligand","authors":"Kaimin Wang,&nbsp;Yanqiu Dong,&nbsp;Xiong Zhao,&nbsp;Xuling Bai,&nbsp;Keyan Duan,&nbsp;Yanqing Ye,&nbsp;Jinrong Guo,&nbsp;Zhengliang Wang,&nbsp;Huaijun Tang,&nbsp;Yulu Ma","doi":"10.1007/s10870-023-00980-6","DOIUrl":"10.1007/s10870-023-00980-6","url":null,"abstract":"<div><p>A novel Cd(II) Coordination Polymer, [Cd(L)₂(SO₄)₂(H₂O)₂][Cd(H₂O)₆]·4H₂O (CP <b>1</b>) (L = (1,1'-((2,3,5,6-tetramethyl-1,4-phenylene)bis(methylene))bis(4-carboxypyridin-1-ium)chloride)), is prepared and characterized by single-crystal X-ray diffraction, elemental analysis, powder X-ray diffraction, infrared spectrum, thermogravimetric analysis, solid-state fluorescence properties and CIE analysis. The single-crystal X-ray diffraction studies reveal that the ligand HLClO₄·H₂O crystallizes in the monoclinic <i>P2</i>_<i>1</i><i>/n</i> space group, while CP <b>1</b> crystallized in the triclinic <i>P-1</i> space group with two distinct Cd(II) centers<i>.</i> Abundant hydrogen bonds produce the 3D supramolecular structure of CP <b>1</b>. The experimental results show that the CP <b>1</b> has good thermal stability and has potential applications in blue luminescent materials.</p><h3>Graphical Abstract</h3><p>The single crystal of a novel Cd (II) coordination polymer based on pyridinium zwitterionic ligand were synthesized in this work.</p>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"407 - 416"},"PeriodicalIF":0.8,"publicationDate":"2023-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4689669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Structure of Methyl 3-O-α-d-Glucopyranosyl 2-Acetamido-2-Deoxy-α-d-Galactopyranoside Hydrate","authors":"Lars Eriksson,&nbsp;Göran Widmalm","doi":"10.1007/s10870-023-00979-z","DOIUrl":"10.1007/s10870-023-00979-z","url":null,"abstract":"<div><p>Methyl 3-<i>O</i>-α-<span>d</span>-glucopyranosyl 2-acetamido-2-deoxy-α-<span>d</span>-galactopyranoside as a monohydrate, C₁₅H₂₇NO₁₁·H₂O, crystallizes in space group P2₁2₁2₁, with four molecules in the unit cell. It constitutes the methyl glycoside of the carbohydrate part of the teichoic acid type polysaccharide from <i>Micrococcus</i> sp. A1, in which the disaccharides are joined through phosphodiester linkages. The conformation of the disaccharide is described by the glycosidic torsion angles ϕ =  − 31° and ψ =  + 1°, and the hydroxymethyl groups of the constituent monosaccharides are present in the <i>gg</i> and <i>gt</i> conformations for the sugar residues having the <i>gluco</i>- and <i>galacto</i>-configuration, respectively. For the <i>N</i>-acetyl group at C2 of the galactosamine residue the torsion angle τ_H = 147°, i.e., the amide proton has an antiperiplanar relationship to H2 of the sugar ring. The structure shows extensive hydrogen bonding along the a-direction, including the water molecule, and forms sheets with hydrophilic interactions within the sheets as a result of hydrogen bonding between disaccharides as well as hydrophobic interactions between the sheets, in particular, amongst methyl groups of the <i>N</i>-acetyl group of the α-<span>d</span>-Gal<i>p</i>NAc residue in the disaccharides.</p><h3>Graphical Abstract</h3><p>The structure of the title disaccharide as a monohydrate, C₁₅H₂₇NO₁₁·H₂O, which shows extensive hydrogen bonding as well as hydrophobic interactions, was determined from minute crystals using synchrotron radiation and verified by solid state DFT calculations using plane waves.</p>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"400 - 406"},"PeriodicalIF":0.8,"publicationDate":"2023-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-023-00979-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4471719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Structure, Hirshfeld Surface Analysis, Non-Covalent Interaction, and In Silico Studies of 4-Hydroxy-1-[(4-Nitrophenyl)Sulfonyl]Pyrrolidine-2-Carboxyllic Acid","authors":"David Izuchukwu Ugwu,&nbsp;Florence Uchenna Eze,&nbsp;Chigozie Julius Ezeorah,&nbsp;Lydia Rhyman,&nbsp;Ponnadurai Ramasami,&nbsp;Groutso Tania,&nbsp;Cosmas Chinweike Eze,&nbsp;Chiamaka Peace Uzoewulu,&nbsp;Blessing Chinweotito Ogboo,&nbsp;Obinna Chibueze Okpareke","doi":"10.1007/s10870-023-00978-0","DOIUrl":"10.1007/s10870-023-00978-0","url":null,"abstract":"<div><p>The new compound 4-hydroxy-1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxyllic acid was obtained by the reaction of 4-hydroxyproline with 4-nitrobenzenesulfonyl chloride. The compound was characterized using single crystal X-ray diffraction studies. Spectroscopic methods including NMR, FTIR, ES-MS, and UV were employed for further structural analysis of the synthesized compound. The title compound was found to have crystallized in an orthorhombic crystal system with space group P2₁2₁2₁. The S1-N1 bond length of 1.628 (2) Å was a strong indication of the formation of the title compound. The absence of characteristic downfield ¹H NMR peak of pyrrolidine ring and the presence of S–N stretching vibration at 857.82 cm⁻¹ on the FTIR are strong indications for the formation of the sulfonamide. The experimental study was complemented with computations at the B3LYP/6-311G +  + (d,p) level of theory to gain more understanding of interactions in the compound at the molecular level. Noncovalent interaction, Hirsfeld surface analysis and interaction energy calculations were employed in the analysis of the supramolecular architecture of the compound. Predicted ADMET parameters, awarded suitable bioavailability credentials, while the molecular docking study indicated that the compound enchants promising inhibition prospects against dihydropteroate synthase, DNA topoisomerase, and SARS-CoV-2 spike.\u0000</p><h3>Graphical Abstract</h3><p>Herein we present the solid state structure, noncovalent interaction and spectroscopic analysis of a prospective bioactive compound 4-hydroxy-1-[(4-nitrophenyl)sulphonyl]pyrrolidine-2-carboxyllic acid.</p>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"386 - 399"},"PeriodicalIF":0.8,"publicationDate":"2023-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-023-00978-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4395489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Structure of N-(Chloromethyl)Strychninium Chloride, a Spontaneously Crystallized Product Relevant to Analytical Chemistry, Bioprospecting, and Chiral Separations","authors":"Chloe M. Taylor,&nbsp;Nathan L. Kilah","doi":"10.1007/s10870-022-00977-7","DOIUrl":"10.1007/s10870-022-00977-7","url":null,"abstract":"<div><p>Strychnine is well known as a highly toxic alkaloid derived from the plant <i>Strychnos nux-vomica</i>. It has been applied for chiral separations as a resolving agent for co-crystallizations, as a standard for chromatographic separations, as a rodenticide, as a natural therapy and stimulant, and as a poisonous plot device in works of fiction. Dissolving strychnine into the common organic solvent dichloromethane results in the spontaneous crystallization of the title compound <i>N</i>-(chloromethyl)strychninium chloride. Crystals of the compound were isolated in the orthorhombic space group <i>P</i>2₁2₁2₁ with <i>a</i> = 7.6819(2) Å, <i>b</i> = 7.9621(2) Å, <i>c</i> = 30.7170(9) Å, α = 90°, β = 90°, γ = 90°. The crystal structure has bilayers of <i>N</i>-(chloromethyl)strychninium cations with corresponding bilayers of chloride ions interacting to the cations through C–H hydrogen bonds.</p><h3>Graphical Abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"379 - 385"},"PeriodicalIF":0.8,"publicationDate":"2023-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4212173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Structure, Hirshfeld Analyses, Spectral, Thermal, Two-Photon Absorption Properties and Optical Limiting Applications of Novel 4-Fluoro-N-[4-(diethylamino)benzylidene]aniline (FDEABA)","authors":"A. Subashini,&nbsp;Reji Philip,&nbsp;Helen Stoeckli-Evans,&nbsp;K. Ramamurthi,&nbsp;R. Ramesh Babu","doi":"10.1007/s10870-022-00975-9","DOIUrl":"10.1007/s10870-022-00975-9","url":null,"abstract":"<div><p>The novel third-order nonlinear optical organic material 4-fluoro-<i>N</i>-[4-(diethylamino)benzylidene]aniline (FDEABA) is synthesized and single crystals of FDEABA are grown using the slow evaporation method. The placement of the protons is confirmed by nuclear magnetic resonance spectral analysis. Employing Fourier transform infrared spectral analysis, vibrational frequencies of various functional groups of the FDEABA compound are identified. The three-dimensional crystal structure of the grown crystal is elucidated using single crystal X-ray diffraction studies, which reveal that the compound FDEABA crystallized in the monoclinic non-centrosymmetric space group P2₁. Intermolecular interactions are studied using Hirshfeld surface analysis and compared with similar structures of halogen-substituted benzylideneaniline derivatives. Thermal stability of FDEABA is measured using thermogravimetric and differential thermal analyses and the melting point of the synthesized FDEABA compound is 51 °C. Open aperture Z-scan measurements carried out at 532 nm using 5 ns laser pulses reveal nonlinear optical absorption leading to strong optical limiting behaviour, which can be useful in the protection of eyes and sensitive optical detectors from harmful laser radiation.</p><h3>Graphical Abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"370 - 378"},"PeriodicalIF":0.8,"publicationDate":"2022-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4923332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure and Fluorescent Property of Cis-bis[N,N-diethyl-N'-(p-nitrobenzoyl)thiourea-kS,O] Platinum(II) Complex","authors":"Xing-hong Duan,&nbsp;Bi-quan Su,&nbsp;Liang Xian,&nbsp;Li Sheng,&nbsp;Rong Tan","doi":"10.1007/s10870-022-00976-8","DOIUrl":"10.1007/s10870-022-00976-8","url":null,"abstract":"<div><p>The reaction of the <i>N</i>,<i>N</i>-diethyl-<i>N'</i>-(<i>p</i>-nitrobenzoyl)thiourea with K₂[PtCl₄] results in the complex of configurational <i>cis</i>-[Pt(L-<i>kS</i>,<i>O</i>)₂], and structurally characterized by elemental analyses, FT-IR, ¹H NMR, ¹³H NMR, UV–Vis spectroscopy, and <i>cis</i>-[Pt(L-<i>kS</i>,<i>O</i>)₂] complex have been also characterized by a single-crystal X-ray diffraction study. The <i>cis</i>-[Pt(L-<i>kS</i>,<i>O</i>)₂] crystallizes in the monoclinic crystal system, space group <i>P</i>2₁/<i>c</i>, with <i>Z</i> = 4, and unit cell parameters, <i>a</i> = 15.09299(15) Å, <i>b</i> = 15.26600(14) Å, <i>c</i> = 14.39268(14) Å, <i>α</i> = 90°, <i>β</i> = 107.6347(11)° and <i>γ</i> = 90°. The single-crystal diffraction analysis of the complex shows that the molecular configuration of <i>cis</i>-[Pt(L-<i>kS</i>,<i>O</i>)₂] is a slightly distorted square-planar geometry, and both deprotonated ligands (L) contribute one O atom and one S atom coordinate with a central Pt(II) ion. The intermolecular interactions in the <i>cis</i>-[Pt(L-<i>kS</i>,<i>O</i>)₂] complex were analyzed using the Hirshfeld surface method, including 2D fingerprint plots. In addition, the fluorescence properties of the compounds at room temperature were also studied. The results show that both ligands and complexes have good fluorescence properties, and the fluorescence intensity of the coordination compound enhances.</p><h3>Graphical Abstract</h3><p>In this paper, single-crystal X-ray analysis shows <i>cis</i>-[Pt(L-<i>kS</i>,<i>O</i>)₂] belongs to monoclinic crystal system, space group <i>P</i>2₁/<i>c</i>. The connectivity of the ligand to the metal as 2:1 and the platinum atom is coordinated with two <i>N</i>,<i>N</i>-diethyl-<i>N'</i>-(<i>p</i>-nitrobenzoyl)thiourea ligands in a distorted square-planar geometry.</p>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"357 - 369"},"PeriodicalIF":0.8,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00976-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4890637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Structure Analysis of 4-Oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines","authors":"Sergey M. Ivanov,&nbsp;Denis S. Koltun","doi":"10.1007/s10870-022-00973-x","DOIUrl":"10.1007/s10870-022-00973-x","url":null,"abstract":"<div><p>The crystal structures of 8-R¹-7-bromo-3-<i>tert</i>-butyl-1-R²-pyrazolo[5,1-<i>c</i>][1,2,4]triazin-4(1<i>H</i>)-ones <b>1a–c, 2a,c</b> (R¹ = CN, CO₂Et, NO₂, R² = H, 1:1 and 3:1 solvates with DMSO; R¹ = CN, CO₂Et, R² = CH₂Boc), 8-R¹-7-bromo-3-<i>tert</i>-butyl-1-R²-1,4-dihydropyrazolo[5,1-<i>c</i>][1,2,4]triazin-4-ols <b>3a,b</b> (R¹ = CN, R² = <i>n</i>-Bu; R¹ = Br, R² = CH₂Boc), 1,4-dihydro- and aromatic 7-R³-3-<i>tert</i>-butyl-4-R⁴-8-methylpyrazolo[5,1-<i>c</i>][1,2,4]triazines <b>5a,b, 6</b> (R³ = H, R⁴ = <i>n</i>-Pr; R³ = Br, R⁴ = <i>n</i>-Bu) were investigated by X-ray diffraction analysis. The structural preferences and different packing modes based on the intermolecular interactions were analyzed by the Hirshfeld surface and energy framework analysis.</p><h3>Graphical Abstract</h3><p>The crystal structures of ten 3-<i>tert</i>-butyl-4-oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1-c][1,2,4]triazines including non-solvated, 1:1 and 3:1 solvates with DMSO were investigated by single crystal X-ray diffraction, Hirshfeld surface and energy framework analyses.</p><figure><div><div><div><picture><source><img></source></picture></div></div></div></figure></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 3","pages":"345 - 356"},"PeriodicalIF":0.8,"publicationDate":"2022-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-022-00973-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4968370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Two New Proton Transfer Salts of Benzo[d]thiazol-2-amine with Different Aromatic Acids","authors":"Nurgün Büyükkıdan,&nbsp;Halil İlki̇men,&nbsp;Seher Kaya,&nbsp;Musa Sarı,&nbsp;Aysel Gülbandılar","doi":"10.1007/s10870-022-00974-w","DOIUrl":"10.1007/s10870-022-00974-w","url":null,"abstract":"<div><p>Two new proton transfer salts (HABT)⁺(SA)⁻ (<b>1</b>) and (HABT)⁺₂(ADSA)²⁻·2H₂O (<b>2</b>) were synthesized from the reaction of benzo[d]thiazol-2-amine (2-aminobenzothiazole) (ABT) with 2-hydroxybenzoic acid (salicylic acid) (HSA) and 2-aminobenzene-1,4-disulfonic acid (H₂ADSA), respectively. The molecular structures of these salts were carried out by elemental analysis, X-ray diffraction crystallography, FTIR and UV–Vis techniques Single-crystal X-ray analysis of the compounds revealed proton transfer from acidic moieties to basic moieties to form salts with intermolecular hydrogen bond motifs R₂²(8) for <b>1</b> and R₃³(10) for <b>2</b>. The intramolecular hydrogen bond creates the cyclic S(6) motif in both structures (<b>1</b> and <b>2</b>). For salt <b>1</b>, crystallization took place in the P2(1)/c space group of the monoclinic system, and for salt <b>2</b> in the P-1 space group of the triclinic system. The antibacterial and antifungal properties of the compounds are assayed against various Gram positive bacteria {<i>Bacillus subtilis</i>, <i>Listeria monocytogenes</i> (ATCC 7644), <i>Enterococcus faecalis</i> (ATCC 29212), <i>Staphylococcus aureus</i> (NRRL B-767)}, Gram negative bacteria {<i>Escherichia coli</i> (ATCC 25922), <i>Pseudomonas aeruginosa</i> (ATCC 27853)} and fungus {<i>Candida albicans</i> (F89)}. Minimum inhibitory concentrations (MIC) of synthesized salts were compared with antibacterial (levofloxacin cefepime, vancomycin) and antifungal (Fluconazole) reference compounds.</p><h3>Graphical Abstract</h3>\u0000 <figure><div><div><div><picture><source><img></source></picture></div></div></div></figure>\u0000 </div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 2","pages":"336 - 344"},"PeriodicalIF":0.8,"publicationDate":"2022-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4671681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Structural Characterization, Hirshfeld Analysis and AIM Analysis of 2,4,8,10-tetra-tert-butyl-6-phenyldibenzo[d,g][1,3,6,2]-dioxa-selenaphosphocine and its Oxide and Selenide Derivatives","authors":"Pawan Kumar,&nbsp;Dipanjan Mondal,&nbsp;Harish S. Kunchur,&nbsp;Joel T. Mague,&nbsp;Maravanji S. Balakrishna","doi":"10.1007/s10870-022-00972-y","DOIUrl":"10.1007/s10870-022-00972-y","url":null,"abstract":"&lt;div&gt;&lt;p&gt;The reaction of 2,2′-selenobis(4,6-di-&lt;i&gt;tert&lt;/i&gt;-butyl phenol) with equimolar amount of dichlorophenylphosphine afforded the 8-membered cyclic phosphonite, PhP{-OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;µ&lt;/i&gt;-Se)(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;O&lt;b&gt;-&lt;/b&gt;} (&lt;b&gt;1&lt;/b&gt;). The reaction of &lt;b&gt;1&lt;/b&gt; with 30% aq H&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; resulted in the oxidation of both phosphorus and selenium to give PhP(O){-OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;µ&lt;/i&gt;-Se(O))(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;O&lt;b&gt;-&lt;/b&gt;} (&lt;b&gt;2&lt;/b&gt;) in quantitative yield. Similar reaction of &lt;b&gt;1&lt;/b&gt; with one equivalent of trimethylamine-&lt;i&gt;N&lt;/i&gt;-oxide yielded the phosphine oxide derivative, PhP(O){-OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;µ&lt;/i&gt;-Se)(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;O&lt;b&gt;-&lt;/b&gt;} (&lt;b&gt;3&lt;/b&gt;). The reaction of &lt;b&gt;1&lt;/b&gt; with gray selenium in 1:1 molar ratio afforded PhP(Se){-OC&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;(&lt;i&gt;µ&lt;/i&gt;-Se)(&lt;sup&gt;&lt;i&gt;t&lt;/i&gt;&lt;/sup&gt;Bu)&lt;sub&gt;2&lt;/sub&gt;C&lt;sub&gt;6&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;O&lt;b&gt;-&lt;/b&gt;} (&lt;b&gt;4&lt;/b&gt;) in good yield. All the derivatives have been structurally characterized. Both the compounds &lt;b&gt;2&lt;/b&gt; and &lt;b&gt;3&lt;/b&gt; crystallized with the asymmetric unit containing a whole molecule, whereas the compound &lt;b&gt;4&lt;/b&gt; crystallized with a CH&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt; molecule. All of these molecules showed intermolecular C−H⋅⋅⋅O and C−H⋅⋅⋅Se hydrogen bonding interactions which play major role in the crystal packing to form a three-dimensional array. Hirshfeld surface analysis, d&lt;sub&gt;norm&lt;/sub&gt; and two-dimensional fingerprint plots were investigated to validate the contributions of the different intermolecular contacts within the supramolecular structure. A Hirshfeld surface analysis indicated that the most significant contributions to the crystal packing of &lt;b&gt;2&lt;/b&gt; are from H⋅⋅⋅H (72%), C⋅⋅⋅H/H⋅⋅⋅C (15%), O⋅⋅⋅H/H⋅⋅⋅O (10.1%) and Se⋅⋅⋅H/H⋅⋅⋅Se (2.8%) contacts, and those for &lt;b&gt;3&lt;/b&gt; are from H⋅⋅⋅H (74.1%), C⋅⋅⋅H/H⋅⋅⋅C (14.2%), O⋅⋅⋅H/H⋅⋅⋅O (5.7%) and Se⋅⋅⋅H/H⋅⋅⋅Se (5.7%) contacts, while those for &lt;b&gt;4&lt;/b&gt; are from H⋅⋅⋅H (75.9%), C⋅⋅⋅H/H⋅⋅⋅C (10.5%), O⋅⋅⋅H/H⋅⋅⋅O (1%) and Se⋅⋅⋅H/H⋅⋅⋅Se (12.5%) contacts. Non-covalent interactions between C–H and O were observed in the molecular structures of &lt;b&gt;2&lt;/b&gt;–&lt;b&gt;4&lt;/b&gt;. These weak interactions were also assessed by DFT calculations in terms of their non-covalent interaction plots and QTAIM analysis.&lt;/p&gt;&lt;h3&gt;Graphical Abstract&lt;/h3&gt;&lt;p&gt;This paper describes the synthesis and crystal structures of three\u0000selenaphosphocine derivatives. The reaction of 2,2′-selenobis(4,6-di-&lt;i&gt;tert&lt;/i&gt;-butyl phenol) with equimolar amount of dichlorophenylphosphine produce the 8-membered cyclic phosphonite &lt;b&gt;1&lt;/b&gt;. The reaction of &lt;b&gt;1&lt;/b&gt; with 30% aq H&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; and elemental selenium afford three different macrocyclic compounds.&lt;/p&gt;\u0000 &lt;figure&gt;&lt;div&gt;&lt;div&gt;&lt;d","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"53 2","pages":"321 - 335"},"PeriodicalIF":0.8,"publicationDate":"2022-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4372630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Obituary","authors":"Ray Butcher","doi":"10.1007/s10870-022-00971-z","DOIUrl":"10.1007/s10870-022-00971-z","url":null,"abstract":"","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"52 4","pages":"407 - 408"},"PeriodicalIF":0.8,"publicationDate":"2022-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4627369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}