Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Mixed occupancy: the crystal structure of scheelite-type LiLu[MoO4]2","authors":"Ingo Hartenbach ,&nbsp;Robin F. Hertweck ,&nbsp;M. Weil (Editor)","doi":"10.1107/S2056989024004365","DOIUrl":"10.1107/S2056989024004365","url":null,"abstract":"<div><p>The crystal structure of LiLu[MoO₄]₂, which emerged as a by-product of the synthesis to obtain lithium derivatives of lutetium molybdate, adopts the scheelite type.</p></div><div><p>Coarse colorless single crystals of lithium lutetium bis­[orthomolybdate(VI)], LiLu[MoO₄]₂, were obtained as a by-product from a reaction aimed at lithium derivatives of lutetium molybdate. The title compound crystallizes in the scheelite structure type (tetra­gonal, space group <em>I</em>4₁/<em>a</em>) with two formula units per unit cell. The Wyckoff position 4<em>b</em> (site symmetry <figure><img></figure> ) comprises a mixed occupancy of Li⁺ and Lu³⁺ cations in a 1:1 ratio. In comparison with a previous powder X-ray study [Cheng <em>et al.</em> (2015<span>#</span>). <em>Dalton Trans.</em> <strong>44</strong>, 18078–18089.] all atoms were refined with anisotropic displacement parameters.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 607-609"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140965209","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}

{"title":"Structural characterization and comparative analysis of polymorphic forms of psilocin (4-hy­droxy-N,N-di­methyl­tryptamine)","authors":"Matthias Zeller ,&nbsp;Stephan Parent ,&nbsp;Nate Schultheiss ,&nbsp;W. T. A. Harrison (Editor)","doi":"10.1107/S2056989024004201","DOIUrl":"10.1107/S2056989024004201","url":null,"abstract":"<div><p>This study presents two anhydrous polymorphic forms of psilocin, detailing their crystal structures and hydrogen-bonding differences, with Form II introducing a novel conformation and whole-mol­ecule disorder.</p></div><div><p>The title compound, C₁₂H₁₆N₂O, is a hy­droxy-substituted mono­amine alkaloid, and the primary metabolite of the naturally occurring psychedelic compound psilocybin. Crystalline forms of psilocin are known, but their characterization by single-crystal structure analysis is limited. Herein, two anhydrous polymorphic forms (I and II) of psilocin are described. The crystal structure of polymorphic Form I, in space group <em>P</em>2₁/<em>c</em>, was first reported in 1974. Along with the redeterm­ination to modern standards and unambiguous location of the acidic H atom and variable-temperature single-crystal unit-cell determinations for Form I, the Form II polymorph of the title compound, which crystallizes in the monoclinic space group <em>P</em>2₁/<em>n</em>, is described for the first time. The psilocin mol­ecules are present in both forms in their phenol–amine tautomeric forms (not resolved in the 1974 report). The mol­ecules in Forms I and II, however, feature different conformations of their <em>N</em>,<em>N</em>-dimethyl ethyl­ene substituent, with the N—C—C—C link in Form I being <em>trans</em> and in Form II being <em>gauche</em>, allowing the latter to bend back to the hydroxyl group of the same mol­ecule, leading to the formation of a strong intra­molecular O—H⋯N hydrogen bond between the hydroxyl moiety and ethyl­amino-nitro­gen group. In the extended structure of Form II, the mol­ecules form one-dimensional strands through N—H⋯O hydrogen bonds from the indole group to the oxygen atom of the hydroxyl moiety of an adjacent mol­ecule. Form II exhibits whole-mol­ecule disorder due to a pseudo-mirror operation, with an occupancy ratio of 0.689 (5):0.311 (5) for the two components. In contrast, Form I does not feature intra­molecular hydrogen bonds but forms a layered structure through inter­molecular N—H⋯O and O—H⋯N hydrogen bonds.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 590-595"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140982217","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}

{"title":"Bis(2-chloro-N,N-di­methyl­ethan-1-aminium) tetra­chlorido­cobaltate(II) and tetra­chlorido­zincate(II)","authors":"Katelyn McGinness ,&nbsp;Kim Minton ,&nbsp;Katelyn White ,&nbsp;Marcus R. Bond ,&nbsp;S. P. Kelley (Editor)","doi":"10.1107/S2056989024003955","DOIUrl":"10.1107/S2056989024003955","url":null,"abstract":"<div><p>The competition between <em>gauche</em> and <em>anti</em> conformations in 2-chloro­ethyl- or 3-chloro­propyldi­methyl­ammonium cations is investigated for the title tetra­chloro­metallate salts in which the alkyl chain is found to disordered with the <em>gauche</em> conformation dominant.</p></div><div><p>The few examples of structures containing the 2-chloro-<em>N</em>,<em>N</em>-di­methyl­ethan-1-aminium or 3-chloro-<em>N</em>,<em>N</em>-di­methyl­propan-1-aminium cations show a compet­ition between <em>gauche</em> and <em>anti</em> conformations for the chloro­alkyl chain. To explore further the conformational landscape of these cations, and their possible use as mol­ecular switches, the title salts, (C₄H₁₁ClN)₂[CoCl₄] and (C₄H₁₁ClN)₂[ZnCl₄], were prepared and structurally characterized. Details of both structures are in close agreement. The inorganic complex exhibits a slightly flattened tetra­hedral geometry that likely arises from bifurcated N—H hydrogen bonds from the organic cations. The alkyl chain of the cation is disordered between <em>gauche</em> and <em>anti</em> conformations with the <em>gauche</em> conformation occupancy refined to 0.707 (2) for the cobaltate. The <em>gauche</em> conformation places the terminal Cl atom at a tetra­hedral face of the inorganic complex with a contact distance of 3.7576 (9) Å to the Co²⁺ center. The <em>anti</em> conformation places the terminal Cl atom at a contact distance to a neighboring <em>anti</em> conformation terminal Cl atom that is ∼1 Å less than the sum of the van der Waals radii. Thus, if the <em>anti</em> conformation is present at a site, then the nearest neighbor must be <em>gauche.</em> DFT geometry optimizations indicate the <em>gauche</em> conformation is more stable <em>in vacuo</em> by 0.226 eV, which reduces to 0.0584 eV when calculated in a uniform dielectric. DFT geometry optimizations for the unprotonated mol­ecule indicate the <em>anti</em> conformation is stabilized by 0.0428 eV <em>in vacuo</em>, with no strongly preferred conformation in uniform dielectric, to provide support to the notion that this cation could function as a mol­ecular switch <em>via</em> deprotonation.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 577-581"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140992412","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}

{"title":"Tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21H,23H-porphyrin and its CaII complex","authors":"María K. Salomón-Flores ,&nbsp;Josue Valdes-García ,&nbsp;Diego Martínez-Otero ,&nbsp;Alejandro Dorazco-González ,&nbsp;N. Alvarez Failache (Editor)","doi":"10.1107/S205698902400447X","DOIUrl":"10.1107/S205698902400447X","url":null,"abstract":"<div><p>The synthesis and crystallization of a tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21<em>H</em>,23<em>H</em>-porphyrin, C₆₈H₅₄N₈ ⁴⁺·4CF₃O₃S·4H₂O, <strong>1</strong>·OTf, are reported. The asymmetric unit contains half a porphyrin mol­ecule, two tri­fluoro­methane­sulfonate anions and two water mol­ecules of crystallization. The macrocycle of tetra­pyrrole moieties is planar and unexpectedly it has coordinated Ca^II ions in occupational disorder. This Ca^II ion has only 10% occupancy (C₇₂H_61.80Ca_0.10F₁₂N₈O₁₆S₄).</p></div><div><p>The synthesis, crystallization and characterization of a tri­fluoro­methane­sulfonate salt of 5,10,15,20-tetra­kis­(1-benzyl­pyridin-1-ium-4-yl)-21<em>H</em>,23<em>H</em>-por­phy­rin, C₆₈H₅₄N₈ ⁴⁺·4CF₃SO₃ ⁻·4H₂O, <strong>1</strong>·OTf, are reported in this work. The reaction between 5,10,15,20-tetra­kis­(pyridin-4-yl)-21<em>H</em>,23<em>H</em>-porphyrin and benzyl bromide in the presence of 0.1 equiv. of Ca(OH)₂ in CH₃CN under reflux with an N₂ atmosphere and subsequent treatment with silver tri­fluoro­methane­sulfonate (AgOTf) salt produced a red–brown solution. This reaction mixture was filtered and the solvent was allowed to evaporate at room temperature for 3 d to give <strong>1</strong>·OTf. Crystal structure determination by single-crystal X-ray diffraction (SCXD) revealed that <strong>1</strong>·OTf crystallizes in the space group <em>P</em>2₁/<em>c</em>. The asymmetric unit contains half a porphyrin mol­ecule, two tri­fluoro­methane­sulfonate anions and two water mol­ecules of crystallization. The macrocycle of tetra­pyrrole moieties is planar and unexpectedly it has coordinated Ca^II ions in occupational disorder. This Ca^II ion has only 10% occupancy (C₇₂H_61.80Ca_0.10F₁₂N₈O₁₆S₄). The pyridinium rings bonded to methyl­ene groups from porphyrin are located in two different arrangements in almost orthogonal positions between the plane formed by the porphyrin and the pyridinium rings. The crystal structure features cation⋯π inter­actions between the Ca^II atom and the π-system of the phenyl ring of neighboring mol­ecules. Both tri­fluoro­methane­sulfonate anions are found at the periphery of <strong>1</strong>, forming hydrogen bonds with water mol­ecules.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 625-629"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141114023","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}

{"title":"The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenyl­sulfon­yl)-1H-indole derivatives","authors":"S. Madhan ,&nbsp;M. NizamMohideen ,&nbsp;K. Harikrishnan ,&nbsp;Arasambattu K. MohanaKrishnan ,&nbsp;K. V. Domasevitch (Editor)","doi":"10.1107/S2056989024004985","DOIUrl":"10.1107/S2056989024004985","url":null,"abstract":"<div><p>The crystal structures of three new indole derivative are described. The supra­molecular relations in the system were assessed with a Hirshfeld surface analysis and calculation of the inter­action energies, which suggest a primary significance of π–π and C—H⋯π inter­actions involving the indole moieties.</p></div><div><p>Three new 1<em>H</em>-indole derivatives, namely, 2-(bromo­meth­yl)-3-methyl-1-(phenyl­sulfon­yl)-1<em>H</em>-indole, C₁₆H₁₄BrNO₂S, (<strong>I</strong>), 2-[(<em>E</em>)-2-(2-bromo-5-meth­oxy­phen­yl)ethen­yl]-3-methyl-1-(phenyl­sulfon­yl)-1<em>H</em>-indole, C₂₄H₂₀BrNO₃S, (<strong>II</strong>), and 2-[(<em>E</em>)-2-(2-bromo­phen­yl)ethen­yl]-3-methyl-1-(phenyl­sulfon­yl)-1<em>H</em>-indole, C₂₃H₁₈BrNO₂S, (<strong>III</strong>), exhibit nearly orthogonal orientations of their indole ring systems and sulfonyl-bound phenyl rings. Such conformations are favourable for inter­molecular bonding involving sets of slipped π–π inter­actions between the indole systems and mutual C—H⋯π hydrogen bonds, with the generation of two-dimensional monoperiodic patterns. The latter are found in all three structures, in the form of supra­molecular columns with every pair of successive mol­ecules related by inversion. The crystal packing of the compounds is additionally stabilized by weaker slipped π–π inter­actions between the outer phenyl rings (in <strong>II</strong> and <strong>III</strong>) and by weak C—H⋯O, C—H⋯Br and C—H⋯π hydrogen bonds. The structural significance of the different kinds of inter­actions agree with the results of a Hirshfeld surface analysis and the calculated inter­action energies. In particular, the largest inter­action energies (up to −60.8 kJ mol⁻¹) are associated with pairing of anti­parallel indole systems, while the energetics of weak hydrogen bonds and phenyl π–π inter­actions are comparable and account for 13–34 kJ mol⁻¹.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 682-690"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151307/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141282694","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}

{"title":"Crystal structure of bis­{2-[5-(3,4,5-tri­meth­oxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine}palladium(II) bis­(tri­fluoro­acetate) tri­fluoro­acetic acid disolvate","authors":"Borys V. Zakharchenko ,&nbsp;Dmytro M. Khomenko ,&nbsp;Roman O. Doroshchuk ,&nbsp;Alexandra Bargan ,&nbsp;Olga Yu. Vassilyeva ,&nbsp;Rostyslav D. Lampeka ,&nbsp;J. M. Delgado (Editor)","doi":"10.1107/S205698902400392X","DOIUrl":"10.1107/S205698902400392X","url":null,"abstract":"<div><p>In the Pd^II complex, two substituted 3-(pyridin-2-yl)-1,2,4-triazole ligands in the neutral form coordinate to the metal atom through the pyridine-N and triazole-N atoms in a <em>trans</em>-configuration.</p></div><div><p>The new palladium(II) complex, [Pd(C₁₆H₁₆N₄O₃)₂](CF₃COO)₂·2CF₃COOH, crystallizes in the triclinic space group <em>P</em> <figure><img></figure> with the asymmetric unit containing half the cation (Pd^II site symmetry <em>C i\u0000</em>), one tri­fluoro­actetate anion and one co-crystallized tri­fluoro­acetic acid mol­ecule. Two neutral chelating 2-[5-(3,4,5-tri­meth­oxy­phen­yl)-4<em>H</em>-1,2,4-triazol-3-yl]pyridine ligands coordinate to the Pd^II ion through the triazole-N and pyridine-N atoms in a distorted <em>trans</em>-PdN₄ square-planar configuration [Pd—N 1.991 (2), 2.037 (2) Å; <em>cis</em> N—Pd—N 79.65 (8), 100.35 (8)°]. The complex cation is quite planar, except for the methoxo groups (δ = 0.117 Å for one of the C atoms). The planar configuration is supported by two intra­molecular C—H⋯N hydrogen bonds. In the crystal, the π–π-stacked cations are arranged in sheets parallel to the <em>ab</em> plane that are flanked on both sides by the tri­fluoro­acetic acid–tri­fluoro­acetate anion pairs. Apart from classical N/O—H⋯O hydrogen-bonding inter­actions, weak C—H⋯F/N/O contacts consolidate the three-dimensional architecture. Both tri­fluoro­acetic moieties were found to be disordered over two resolvable positions with a refined occupancy ratio of 0.587 (1):0.413 (17) and 0.530 (6):0.470 (6) for the protonated and deprotonated forms, respectively.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 567-571"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141015888","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}

{"title":"Crystal structure and Hirshfeld surface analysis of (Z)-4-oxo-4-{phen­yl[(thio­phen-2-yl)meth­yl]amino}­but-2-enoic acid","authors":"Alexandra G. Podrezova ,&nbsp;Eugeniya V. Nikitina ,&nbsp;Mikhail S. Grigoriev ,&nbsp;Mehmet Akkurt ,&nbsp;Khudayar I. Hasanov ,&nbsp;Nurlana D. Sadikhova ,&nbsp;Ajaya Bhattarai ,&nbsp;J. Reibenspies (Editor)","doi":"10.1107/S2056989024003967","DOIUrl":"10.1107/S2056989024003967","url":null,"abstract":"<div><p>In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming <em>C</em>(8) chains running along the <em>a</em>-axis direction. Cohesion of the packing is provided by weak van der Waals inter­actions between the chains.</p></div><div><p>In the title compound, C₁₅H₁₃NO₃S, the mol­ecular conformation is stable with the intra­molecular O—H⋯O hydrogen bond forming a <em>S</em>(7) ring motif. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming <em>C</em>(8) chains running along the <em>a</em>-axis direction. Cohesion of the packing is provided by weak van der Waals inter­actions between the chains. A Hirshfeld surface analysis was undertaken to investigate and qu­antify the inter­molecular inter­actions. The thio­phene ring is disordered in a 0.9466 (17):0.0534 (17) ratio over two positions rotated by 180°.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 572-576"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151315/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141282674","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}

{"title":"Crystal structure of 1-(1,3-benzo­thia­zol-2-yl)-3-(4-bromo­benzo­yl)thio­urea","authors":"Salif Sow ,&nbsp;Mariama Thiam ,&nbsp;Felix Odame ,&nbsp;Elhadj Ibrahima Thiam ,&nbsp;Ousmane Diouf ,&nbsp;Javier Ellena ,&nbsp;Mohamed Gaye ,&nbsp;Zenixole Tshentu ,&nbsp;S. Parkin (Editor)","doi":"10.1107/S2056989024004742","DOIUrl":"10.1107/S2056989024004742","url":null,"abstract":"<div><p>A thio­urea derivative with two dissimilar functional groups was prepared and characterized. In the crystal, pairs of adjacent mol­ecules inter­act <em>via</em> inter­molecular hydrogen bonds of type C—H⋯N, C—H⋯S and N—H⋯S, resulting in mol­ecular layers parallel to the <em>ac</em> plane.</p></div><div><p>The chemical reaction of 4-bromo­benzoyl­chloride and 2-amino­thia­zole in the presence of potassium thio­cyanate yielded a white solid formulated as C₁₅H₁₀BrN₃OS₂, which consists of 4-bromo­benzamido and 2-benzo­thia­zolyl moieties connected by a thio­urea group. The 4-bromo­benzamido and 2-benzo­thia­zolyl moieties are in a <em>trans</em> conformtion (sometimes also called <em>s</em>-trans due to the single bond) with respect to the N—C bond. The dihedral angle between the mean planes of the 4-bromo­phenyl and the 2-benzo­thia­zolyl units is 10.45 (11)°. The thio­urea moiety, —C—NH—C(=S) —NH— fragment forms a dihedral angle of 8.64 (12)° with the 4-bromo­phenyl ring and is almost coplanar with the 2-benzo­thia­zolyl moiety, with a dihedral angle of 1.94 (11)°. The mol­ecular structure is stabilized by intra­molecular N—H⋯O hydrogen bonds, resulting in the formation of an <em>S</em>(6) ring. In the crystal, pairs of adjacent mol­ecules inter­act <em>via</em> inter­molecular hydrogen bonds of type C—H⋯N, C—H⋯S and N—H⋯S, resulting in mol­ecular layers parallel to the <em>ac</em> plane.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 663-666"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151310/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141282687","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}

{"title":"Ethyl 2-[(2-oxo-2H-chromen-6-yl)­oxy]acetate","authors":"Navneet Goyal ,&nbsp;James P. Donahue ,&nbsp;Anthony Thompson ,&nbsp;Xiaodong Zhang ,&nbsp;Joel T. Mague ,&nbsp;Maryam Foroozesh ,&nbsp;J. Reibenspies (Editor)","doi":"10.1107/S2056989024004729","DOIUrl":"10.1107/S2056989024004729","url":null,"abstract":"<div><p>Ethyl 2-[(2-oxo-2<em>H</em>-chromen-6-yl)­oxy]acetate, a coumarin derivative, crystallizes in sheets, within which mol­ecules are held by weak C—H⋯O hydrogen-bonding inter­actions and between which mol­ecules inter­act by π–π stacking and additional C—H⋯O weak hydrogen bonds between ethyl acet­oxy groups.</p></div><div><p>Ethyl 2-[(2-oxo-2<em>H</em>-chromen-6-yl)­oxy]acetate, C₁₃H₁₂O₅, a member of the pharmacologically important class of coumarins, crystallizes in the monoclinic <em>C</em>2/<em>c</em> space group in the form of sheets, within which mol­ecules are related by inversion centers and 2₁ axes. Multiple C—H⋯O weak hydrogen-bonding inter­actions reinforce this pattern. The planes of these sheets are oriented in the approximate direction of the <em>ac</em> face diagonal. Inter­sheet inter­actions are a combination of coumarin system π–π stacking and additional C—H⋯O weak hydrogen bonds between ethyl acet­oxy groups.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 659-662"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151299/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141282688","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}

{"title":"High-resolution crystal structure of the double nitrate hydrate [La(NO3)6]2[Ni(H2O)6]3·6H2O","authors":"David Wenhua Bi ,&nbsp;Yong Liu ,&nbsp;Arnaud Magrez ,&nbsp;B. Therrien (Editor)","doi":"10.1107/S205698902400327X","DOIUrl":"10.1107/S205698902400327X","url":null,"abstract":"<div><p>Very large high-quality crystals of a new member of the family of double nitrates, namely, [La(NO₃)₆]₂[Ni(H₂O)₆]₃·6H₂O, were crystallized in large amounts. The structure was determined <em>via</em> single-crystal X-ray diffraction to high resolution. Extensive structural information, including hydrogen-bonding details, was obtained at the same time.</p></div><div><p>This study introduces bis­[hexa­kis­(nitrato-κ² <em>O</em>,<em>O</em>′)lanthanum(III)] tris­[hexa­aqua­nickel(II)] hexa­hydrate, [La(NO₃)₆]₂[Ni(H₂O)₆]₃·6H₂O, with a structure refined in the hexa­gonal space group <em>R</em> <figure><img></figure> . The salt com­prises [La(NO₃)₆]³⁻ icosa­hedra and [Ni(H₂O)₆]²⁺ octa­hedra, thus forming an intricate network of inter­penetrating honeycomb lattices arranged in layers. This arrangement is stabilized through strong hydrogen bonds. Two successive layers are connected <em>via</em> the second [Ni(H₂O)₆]²⁺ octa­hedra, forming sheets which are stacked perpendicular to the <em>c</em> axis and held in the crystal by van der Waals forces. The synthesis of [La(NO₃)₆]₂[Ni(H₂O)₆]₃·6H₂O involves dissolving lanthanum(III) and nickel(II) oxides in nitric acid, followed by slow evaporation, yielding green hexa­gonal plate-like crystals.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 6","pages":"Pages 586-589"},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140994167","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}