Pub Date : 2025-10-01DOI: 10.1107/S2414314625009150
Masaki Yamamura , Seira Ikuma , Tatsuya Nabeshima
The title acridine derivative, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.
The title acridine derivative, C23H21NO2, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In the crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.
{"title":"4,4′-(Acridine-2,7-diyl)bis(2-methylbut-3-yn-2-ol)","authors":"Masaki Yamamura , Seira Ikuma , Tatsuya Nabeshima","doi":"10.1107/S2414314625009150","DOIUrl":"10.1107/S2414314625009150","url":null,"abstract":"<div><div>The title acridine derivative, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.</div></div><div><div>The title acridine derivative, C<sub>23</sub>H<sub>21</sub>NO<sub>2</sub>, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In the crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (177KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S2414314625009253
Sizwe J. Zamisa , Adesola A. Adeleke , Orpah Zinyemba , Bernard Omondi
The compound is a neutral discrete complex where the silver(I) center is coordinated by three phosphorus atoms from three distinct PTA ligands and one carbon atom from the nitrile ion, resulting in a distorted tetrahedral geometry around the Ag centre.
The title compound, [Ag(CN)(PTA)3]·4H2O, is a water-soluble discrete silver(I) complex where the silver center is coordinated by three phosphorus atoms from distinct 1,3,5-triaza-7-phosphaadamantane (PTA, C6H12N3P) ligands and one carbon atom from a cyanide ion, forming a distorted tetrahedral geometry. The asymmetric unit consisting of a [AgCN(PTA)3/2)] unit and two water molecules. The Ag—P bond distances range from 2.4696 (4) to 2.4728 (6) Å, and the Ag—C bond distance is 2.168 (2) Å, while the bond angles around the silver center vary between 107.402 (13) and 111.07 (3)°, confirming its distorted tetrahedral coordination environment. Intermolecular O—H⋯N and O—H⋯O hydrogen bonds in the crystal packing of the title compound generate a two-dimensional supramolecular architecture with a corrugated sheet-like topology that extends along the crystallographic bc plane.
{"title":"Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate","authors":"Sizwe J. Zamisa , Adesola A. Adeleke , Orpah Zinyemba , Bernard Omondi","doi":"10.1107/S2414314625009253","DOIUrl":"10.1107/S2414314625009253","url":null,"abstract":"<div><div>The compound is a neutral discrete complex where the silver(I) center is coordinated by three phosphorus atoms from three distinct PTA ligands and one carbon atom from the nitrile ion, resulting in a distorted tetrahedral geometry around the Ag centre.</div></div><div><div>The title compound, [Ag(CN)(PTA)<sub>3</sub>]·4H<sub>2</sub>O, is a water-soluble discrete silver(I) complex where the silver center is coordinated by three phosphorus atoms from distinct 1,3,5-triaza-7-phosphaadamantane (PTA, C<sub>6</sub>H<sub>12</sub>N<sub>3</sub>P) ligands and one carbon atom from a cyanide ion, forming a distorted tetrahedral geometry. The asymmetric unit consisting of a [AgCN(PTA)<sub>3/2</sub>)] unit and two water molecules. The Ag—P bond distances range from 2.4696 (4) to 2.4728 (6) Å, and the Ag—C bond distance is 2.168 (2) Å, while the bond angles around the silver center vary between 107.402 (13) and 111.07 (3)°, confirming its distorted tetrahedral coordination environment. Intermolecular O—H⋯N and O—H⋯O hydrogen bonds in the crystal packing of the title compound generate a two-dimensional supramolecular architecture with a corrugated sheet-like topology that extends along the crystallographic <em>bc</em> plane.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (546KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497950","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S2414314625008545
Lea Simon , Heiner Detert , Dieter Schollmeyer
Both six-membered rings in the title bicyclo[3.3.1] system, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the b-axis direction form the crystal.
Both six-membered rings in the title bicyclo[3.3.1] system, C8H13BrO2, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the b-axis direction form the crystal.
{"title":"(1R*,2R*,5R*,6S*)-6-Bromo-9-oxabicyclo[3.3.1]nonan-2-ol","authors":"Lea Simon , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625008545","DOIUrl":"10.1107/S2414314625008545","url":null,"abstract":"<div><div>Both six-membered rings in the title bicyclo[3.3.1] system, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the <em>b</em>-axis direction form the crystal.</div></div><div><div>Both six-membered rings in the title bicyclo[3.3.1] system, C<sub>8</sub>H<sub>13</sub>BrO<sub>2</sub>, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the <em>b</em>-axis direction form the crystal.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (252KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S2414314625008491
Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan
The packing of the title solvate features hetero-halogen⋯halogen (Cl⋯F), and chalcogen (S⋯O) bonding, as well as non-standard offset π–π stacking.
In the title solvate, C16H11ClFN3OS2·C2H6OS, the C=N bond adopts a Z-configuration facilitating the formation of an intramolecular N—H⋯O hydrogen bond to the carbonyl O atom in an S(6) loop. The dimethylsulfoxide solvent molecule accepts a strong discrete N—H⋯O hydrogen bond from the γ-lactam grouping. In the extended structure, Car—H⋯S hydrogen bonds and quasi-Type I/II Cl⋯F halogen⋯halogen bonds are observed, while adjacent dimethyl sulfoxide molecules form S⋯O chalcogen-bonded chains.
{"title":"2-Fluorobenzyl (Z)-2-(5-chloro-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate","authors":"Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan","doi":"10.1107/S2414314625008491","DOIUrl":"10.1107/S2414314625008491","url":null,"abstract":"<div><div>The packing of the title solvate features hetero-halogen⋯halogen (Cl⋯F), and chalcogen (S⋯O) bonding, as well as non-standard offset π–π stacking.</div></div><div><div>In the title solvate, C<sub>16</sub>H<sub>11</sub>ClFN<sub>3</sub>OS<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>OS, the C=N bond adopts a <em>Z</em>-configuration facilitating the formation of an intramolecular N—H⋯O hydrogen bond to the carbonyl O atom in an <em>S</em>(6) loop. The dimethylsulfoxide solvent molecule accepts a strong discrete N—H⋯O hydrogen bond from the γ-lactam grouping. In the extended structure, C<sub>ar</sub>—H⋯S hydrogen bonds and quasi-Type I/II Cl⋯F halogen⋯halogen bonds are observed, while adjacent dimethyl sulfoxide molecules form S⋯O chalcogen-bonded chains.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (198KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S2414314625008934
Sindhu V. Bai , Patrick F. Mensah , Guoqiang Li , Frank R. Fronczek , Rao M. Uppu
The title compound crystallizes in orthorhombic space group Pnma with both cations and anions lying on a mirror plane in the crystal. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å.
The title compound, C6H7ClNO+·Cl−, crystallizes in orthorhombic space group Pnma with both cations and anions lying on a mirror plane in the crystal. The C—Cl distance is 1.7289 (6) Å, the C—N distance is 1.4590 (8) Å, and the C—O distance is 1.3617 (8) Å. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å. The NH3+ substituent donates three intermolecular hydrogen bonds to chloride ions having N⋯Cl distances in the range 3.1514 (6)–3.3019 (2) Å, and the OH group donates an intermolecular hydrogen bond to chloride with O⋯Cl distance 3.0671 (6) Å. The chloro substituent and OH group do not accept hydrogen bonds from NH or OH.
{"title":"2-Chloro-4-hydroxyanilinium chloride","authors":"Sindhu V. Bai , Patrick F. Mensah , Guoqiang Li , Frank R. Fronczek , Rao M. Uppu","doi":"10.1107/S2414314625008934","DOIUrl":"10.1107/S2414314625008934","url":null,"abstract":"<div><div>The title compound crystallizes in orthorhombic space group <em>Pnma</em> with both cations and anions lying on a mirror plane in the crystal. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å.</div></div><div><div>The title compound, C<sub>6</sub>H<sub>7</sub>ClNO<sup>+</sup>·Cl<sup>−</sup>, crystallizes in orthorhombic space group <em>Pnma</em> with both cations and anions lying on a mirror plane in the crystal. The C—Cl distance is 1.7289 (6) Å, the C—N distance is 1.4590 (8) Å, and the C—O distance is 1.3617 (8) Å. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å. The NH<sub>3</sub><sup>+</sup> substituent donates three intermolecular hydrogen bonds to chloride ions having N⋯Cl distances in the range 3.1514 (6)–3.3019 (2) Å, and the OH group donates an intermolecular hydrogen bond to chloride with O⋯Cl distance 3.0671 (6) Å. The chloro substituent and OH group do not accept hydrogen bonds from NH or OH.<blockquote><div><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></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S2414314625008685
Manjula Devi Baskaran , Shanthini Jayaraman , Madhukar Hemamalini , Mark R. J. Elsegood , Venkatachalam Rajakannan , Savaridasson Jose Kavitha
The title hydrated salt, a new monoclinic polymorph, crystallizes in space group P21/c. The components pack in sheets in the ab plane and these sheets are hydrogen bonded to their neighbours, generating a three-dimensional network.
The title hydrated salt, C8H11N32+·2Cl−·H2O, is a monoclinic polymorph of the previously reported triclinic form. The compound crystallizes in space group P21/c with Z′ = 1. The crystal structure features N—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds and aromatic π–π stacking interactions, forming a three-dimensional network.
{"title":"Monoclinic polymorph of 2-azaniumylmethyl-1H-benzimidazol-3-ium dichloride monohydrate","authors":"Manjula Devi Baskaran , Shanthini Jayaraman , Madhukar Hemamalini , Mark R. J. Elsegood , Venkatachalam Rajakannan , Savaridasson Jose Kavitha","doi":"10.1107/S2414314625008685","DOIUrl":"10.1107/S2414314625008685","url":null,"abstract":"<div><div>The title hydrated salt, a new monoclinic polymorph, crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em>. The components pack in sheets in the <em>ab</em> plane and these sheets are hydrogen bonded to their neighbours, generating a three-dimensional network.</div></div><div><div>The title hydrated salt, C<sub>8</sub>H<sub>11</sub>N<sub>3</sub><sup>2+</sup>·2Cl<sup>−</sup>·H<sub>2</sub>O, is a monoclinic polymorph of the previously reported triclinic form. The compound crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em>′ = 1. The crystal structure features N—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds and aromatic π–π stacking interactions, forming a three-dimensional network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (195KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S241431462500937X
A. J. N’Gouan , H. Bazié , S. D. Goulizan Bi , A. Djandé , R. Kakou-Yao , C. Lecomte
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 84.6 (9)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and π–π interactions are also observed.
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 62.20 (7)°. The coumarin moiety is planar as usual, with a maximum deviation from the least-squares plane of 0.081 (2) Å. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and the cohesion of the crystal is also supported by π–π interactions with a centroid–centroid distance of 3.9342 (8) Å. A Hirshfeld surface analysis revealed that 44.6% of the intermolecular interactions are from H⋯H contacts, 28.2% are from ⋯O/O⋯H contacts and 16.3% are from H⋯C/C⋯H.
{"title":"2-Oxo-2H-chromen-7-yl pentanoate","authors":"A. J. N’Gouan , H. Bazié , S. D. Goulizan Bi , A. Djandé , R. Kakou-Yao , C. Lecomte","doi":"10.1107/S241431462500937X","DOIUrl":"10.1107/S241431462500937X","url":null,"abstract":"<div><div>In the title compound, C<sub>14</sub>H<sub>14</sub>O<sub>4</sub>, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 84.6 (9)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an <em>R</em><sub>2</sub><sup>2</sup>(8) graph-set motif, and π–π interactions are also observed.</div></div><div><div>In the title compound, C<sub>14</sub>H<sub>14</sub>O<sub>4</sub>, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 62.20 (7)°. The coumarin moiety is planar as usual, with a maximum deviation from the least-squares plane of 0.081 (2) Å. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an <em>R</em><sub>2</sub><sup>2</sup>(8) graph-set motif, and the cohesion of the crystal is also supported by π–π interactions with a centroid–centroid distance of 3.9342 (8) Å. A Hirshfeld surface analysis revealed that 44.6% of the intermolecular interactions are from H⋯H contacts, 28.2% are from ⋯O/O⋯H contacts and 16.3% are from H⋯C/C⋯H.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (171KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A trinuclear copper(II)–levofloxacin complex, (C18H22FN3O4)2[Cu3Cl9(H2O)2]Cl, was synthesized and its crystal structure determined. It features five-coordinated CuII centres with Jahn–Teller distortion and a three-dimensional hydrogen-bonded supramolecular network.
The title compound, (C18H22FN3O4)2[Cu3Cl9(H2O)2]Cl, has been synthesized in the presence of levofloxacin, which acts as an organic component in the formation of the cationic species The asymmetric unit comprises one levofloxacin dication, one half of a trinuclear [Cu3Cl9(H2O)2]3− anion and one half of an outer-sphere chloride anion. The central CuII atom, an apically coordinated chlorido ligand and the free chloride anion all reside on crystallographic twofold rotation axes, resulting in a unique symmetry-imposed configuration. Each CuII atom exhibits a five-coordinated distorted square-pyramidal coordination environment. The structure displays a pronounced Jahn–Teller distortion, evidenced by short basal Cu—Cl/O bonds ranging from 1.992 (4) to 2.3714 (12) Å and significantly elongated apical Cu—Cl interactions between 2.6547 (13) and 2.681 (2) Å. The crystal packing is stabilized by an extensive hydrogen-bonding network, with Cl and O atoms acting as acceptors for O—H⋯Cl, O—H⋯O, N—H⋯Cl and C—H⋯O interactions. These contacts link the cationic, anionic and neutral units into a robust tri-periodic supramolecular architecture.
{"title":"Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride","authors":"Mahbuba Ishquvvatovna Bozorova , Khayit Khudainazarovich Turaev , Bekmurod Khurramovich Alimnazarov , Abdusamat Abdujabborovich Rasulov , Bakhtiyar Tulyaganovich Ibragimov , Jamshid Mengnorovich Ashurov","doi":"10.1107/S2414314625009010","DOIUrl":"10.1107/S2414314625009010","url":null,"abstract":"<div><div>A trinuclear copper(II)–levofloxacin complex, (C<sub>18</sub>H<sub>22</sub>FN<sub>3</sub>O<sub>4</sub>)<sub>2</sub>[Cu<sub>3</sub>Cl<sub>9</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl, was synthesized and its crystal structure determined. It features five-coordinated Cu<sup>II</sup> centres with Jahn–Teller distortion and a three-dimensional hydrogen-bonded supramolecular network.</div></div><div><div>The title compound, (C<sub>18</sub>H<sub>22</sub>FN<sub>3</sub>O<sub>4</sub>)<sub>2</sub>[Cu<sub>3</sub>Cl<sub>9</sub>(H<sub>2</sub>O)<sub>2</sub>]Cl, has been synthesized in the presence of levofloxacin, which acts as an organic component in the formation of the cationic species The asymmetric unit comprises one levofloxacin dication, one half of a trinuclear [Cu<sub>3</sub>Cl<sub>9</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>3−</sup> anion and one half of an outer-sphere chloride anion. The central Cu<sup>II</sup> atom, an apically coordinated chlorido ligand and the free chloride anion all reside on crystallographic twofold rotation axes, resulting in a unique symmetry-imposed configuration. Each Cu<sup>II</sup> atom exhibits a five-coordinated distorted square-pyramidal coordination environment. The structure displays a pronounced Jahn–Teller distortion, evidenced by short basal Cu—Cl/O bonds ranging from 1.992 (4) to 2.3714 (12) Å and significantly elongated apical Cu—Cl interactions between 2.6547 (13) and 2.681 (2) Å. The crystal packing is stabilized by an extensive hydrogen-bonding network, with Cl and O atoms acting as acceptors for O—H⋯Cl, O—H⋯O, N—H⋯Cl and C—H⋯O interactions. These contacts link the cationic, anionic and neutral units into a robust tri-periodic supramolecular architecture.<blockquote><div><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></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-01DOI: 10.1107/S241431462500879X
Martin Lutz
The natural amino acid l-aspartic acid contains two carboxylic acid groups, and the crystal structures are characterized by strong intermolecular hydrogen bonds between these groups. Data quality and proper handling of the twinning are essential for the analysis of the protonation states.
By improving the data quality with appropriate twin handling in the intensity integration, difference-Fourier maps show indications for asymmetric double-well hydrogen bonds between the carboxylate groups of the title molecule. Refinements with spherical scattering factors (IAM) and with non-spherical scattering factors (NoSpherA2) are consistent with this observation.
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Pub Date : 2025-10-01DOI: 10.1107/S2414314625008776
Peter Solo , Michael Pillay , M. Arockia doss , Tharsius Raja William Raja
The title molecular salt, C23H21N2+·C6H2N3O7−, featuring discrete ion pairs, crystallizes from ethanol through slow solvent evaporation. In the crystal, the imidazolium cation and the picrate anion are linked by N—H⋯O hydrogen bonds as a result of proton transfer from picric acid to the pyrimidine-type nitrogen atom of the imidazole ring.
The title molecular salt [systematic name: 4,5-bis(4-methylphenyl)-2-phenyl-1H-imidazol-3-ium 2,4,6-trinitrobenzen-1-olate], C23H21N2+·C6H2N3O7−, was been synthesized by the slow solvent evaporation method in ethanol and crystallizes in the monoclinic space group P21. The structure confirms proton transfer from picric acid to the imidazole ring. The crystal structure is consolidated by multiple N—H⋯O and C—H⋯O hydrogen bonding interactions.
{"title":"2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate","authors":"Peter Solo , Michael Pillay , M. Arockia doss , Tharsius Raja William Raja","doi":"10.1107/S2414314625008776","DOIUrl":"10.1107/S2414314625008776","url":null,"abstract":"<div><div>The title molecular salt, C<sub>23</sub>H<sub>21</sub>N<sub>2</sub><sup>+</sup>·C<sub>6</sub>H<sub>2</sub>N<sub>3</sub>O<sub>7</sub><sup>−</sup>, featuring discrete ion pairs, crystallizes from ethanol through slow solvent evaporation. In the crystal, the imidazolium cation and the picrate anion are linked by N—H⋯O hydrogen bonds as a result of proton transfer from picric acid to the pyrimidine-type nitrogen atom of the imidazole ring.</div></div><div><div>The title molecular salt [systematic name: 4,5-bis(4-methylphenyl)-2-phenyl-1<em>H</em>-imidazol-3-ium 2,4,6-trinitrobenzen-1-olate], C<sub>23</sub>H<sub>21</sub>N<sub>2</sub><sup>+</sup>·C<sub>6</sub>H<sub>2</sub>N<sub>3</sub>O<sub>7</sub><sup>−</sup>, was been synthesized by the slow solvent evaporation method in ethanol and crystallizes in the monoclinic space group <em>P</em>2<sub>1</sub>. The structure confirms proton transfer from picric acid to the imidazole ring. The crystal structure is consolidated by multiple N—H⋯O and C—H⋯O hydrogen bonding interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (440KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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