Pub Date : 2026-01-01DOI: 10.1107/S2056989025010680
Koji Kubono , Keita Tani , Yukiyasu Kashiwagi
The title compound is a centrosymmetric cationic dinuclear zinc(II) complex with two pentadentate ligand containing quinolin-8-olato and bis(pyridin-2-ylmethyl)amine groups, two perchlorate counter-ions and one acetonitrile solvate molecule. The ZnII atom adopts a distorted octahedral geometry and coordinates the O atom and the N atom of the quinolin-8-olato group and three N atom of the bis(pyridin-2-ylmethyl)amine group in a ligand, and the O atom in an adjacent ligand generated by an inversion operation. In the crystal, the cationic dinuclear complex molecules and perchlorates are linked by C—H⋯Cl and C—H⋯O hydrogen bonds to form a three-dimensional network.
The title compound, [Zn2(C22H18ClN4O)2](ClO4)2·CH3CN, consists of one centrosymmetric cationic dinuclear zinc(II) complex with two pentadentate ligands containing quinolin-8-olato and bis(pyridin-2-ylmethyl)amine groups, two perchlorate counter-ions and one acetonitrile solvate molecule. The ZnII atom adopts a distorted octahedral geometry and coordinates the O atom and the N atom of the quinolin-8-olato group and three N atoms of the bis(pyridin-2-ylmethyl)amine group in a ligand, and the O atom in an adjacent ligand generated by an inversion operation. The phenolato oxygen atoms in the two ligands of the cationic dinuclear complex are bridging coordinated with the two ZnII atoms. In the crystal, the cationic dinuclear complex molecules and perchlorate ions are linked by C—H⋯Cl and C—H⋯O hydrogen bonds, forming a three-dimensional network.
{"title":"Synthesis and crystal structure of bis[μ2-7-({bis[(pyridin-2-yl)methyl]amino-κ3N,N′,N′′}methyl)-5-chloroquinolin-8-olato-κ2N,O]dizinc(II) bis(perchlorate) acetonitrile monosolvate","authors":"Koji Kubono , Keita Tani , Yukiyasu Kashiwagi","doi":"10.1107/S2056989025010680","DOIUrl":"10.1107/S2056989025010680","url":null,"abstract":"<div><div>The title compound is a centrosymmetric cationic dinuclear zinc(II) complex with two pentadentate ligand containing quinolin-8-olato and bis(pyridin-2-ylmethyl)amine groups, two perchlorate counter-ions and one acetonitrile solvate molecule. The Zn<sup>II</sup> atom adopts a distorted octahedral geometry and coordinates the O atom and the N atom of the quinolin-8-olato group and three N atom of the bis(pyridin-2-ylmethyl)amine group in a ligand, and the O atom in an adjacent ligand generated by an inversion operation. In the crystal, the cationic dinuclear complex molecules and perchlorates are linked by C—H⋯Cl and C—H⋯O hydrogen bonds to form a three-dimensional network.</div></div><div><div>The title compound, [Zn<sub>2</sub>(C<sub>22</sub>H<sub>18</sub>ClN<sub>4</sub>O)<sub>2</sub>](ClO<sub>4</sub>)<sub>2</sub>·CH<sub>3</sub>CN, consists of one centrosymmetric cationic dinuclear zinc(II) complex with two pentadentate ligands containing quinolin-8-olato and bis(pyridin-2-ylmethyl)amine groups, two perchlorate counter-ions and one acetonitrile solvate molecule. The Zn<sup>II</sup> atom adopts a distorted octahedral geometry and coordinates the O atom and the N atom of the quinolin-8-olato group and three N atoms of the bis(pyridin-2-ylmethyl)amine group in a ligand, and the O atom in an adjacent ligand generated by an inversion operation. The phenolato oxygen atoms in the two ligands of the cationic dinuclear complex are bridging coordinated with the two Zn<sup>II</sup> atoms. In the crystal, the cationic dinuclear complex molecules and perchlorate ions are linked by C—H⋯Cl and C—H⋯O hydrogen bonds, forming a three-dimensional network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 5-9"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963227","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 : 2026-01-01DOI: 10.1107/S2056989025010746
Kseniia A. Alekseeva , Alexandra G. Kutasevich , Anna A. Zhernosek , Mehmet Akkurt , Gizachew Mulugeta Manahelohe , Punhan J. Jamalov , Khudayar I. Hasanov
In the crystal, C—H⋯O hydrogen bonds link the molecular pairs to form dimers with an R22(16) ring motif. Additionally, ribbons are formed along the [101] direction by C—H⋯π interactions. van der Waals interactions between the ribbons contribute to the cohesion of the molecular packing.
In the crystal structure of the title compound, C19H17NO3, C—H⋯O hydrogen bonds connect molecular pairs to produce dimers with an R22(16) ring motif. Additionally, C—H⋯π interactions form ribbons along the [101] direction. Van der Waals interactions between the ribbons help to consolidate the molecular packing. Hirshfeld surface analysis shows that H⋯H (45.5%), C⋯H/H⋯C (30.4%), and O⋯H/H⋯O (19.3%) interactions are the main contributors to the crystal packing.
{"title":"Crystal structure and Hirshfeld surface analysis of (2Z)-4-oxo-4-{phenyl[(2E)-3-phenylprop-2-en-1-yl]amino}but-2-enoic acid","authors":"Kseniia A. Alekseeva , Alexandra G. Kutasevich , Anna A. Zhernosek , Mehmet Akkurt , Gizachew Mulugeta Manahelohe , Punhan J. Jamalov , Khudayar I. Hasanov","doi":"10.1107/S2056989025010746","DOIUrl":"10.1107/S2056989025010746","url":null,"abstract":"<div><div>In the crystal, C—H⋯O hydrogen bonds link the molecular pairs to form dimers with an <em>R</em><sup>2</sup><sub>2</sub>(16) ring motif. Additionally, ribbons are formed along the [101] direction by C—H⋯π interactions. van der Waals interactions between the ribbons contribute to the cohesion of the molecular packing.</div></div><div><div>In the crystal structure of the title compound, C<sub>19</sub>H<sub>17</sub>NO<sub>3</sub>, C—H⋯O hydrogen bonds connect molecular pairs to produce dimers with an <em>R</em><sup>2</sup><sub>2</sub>(16) ring motif. Additionally, C—H⋯π interactions form ribbons along the [101] direction. Van der Waals interactions between the ribbons help to consolidate the molecular packing. Hirshfeld surface analysis shows that H⋯H (45.5%), C⋯H/H⋯C (30.4%), and O⋯H/H⋯O (19.3%) interactions are the main contributors to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 56-60"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963250","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 : 2026-01-01DOI: 10.1107/S2056989025010886
Ivan Alekseev , Stanislav Bezzubov , Alexander Gorbunov , Vladimir Kovalev , Ivan Vatsouro
5,17-Diamino-11-tert-butyl-25,26,27,28-tetrapropoxy-23-[(triphenylmethyl)amino]calix[4]arene crystallizes as a dichloromethane monosolvate and represents a calixarene with a pinched cone shape.
The title compound crystallizes as a dichloromethane monosolvate, C63H73N3O4·CH2Cl2. The main molecule represents a calix[4]arene and possesses a pinched cone shape, with the two distal para-amino groups at the wide rim of the macrocycle being brought into close proximity due to steric repulsion between the bulky trityl-amino and tert-butyl groups attached to the other two distal positions of the wide rim. In the crystal, the calixarene molecules are assembled by numerous C—H⋯π and van der Waals interactions, while the solvent molecules reside in the cavities forming C—H⋯π and Cl⋯π contacts with the phenyl rings of the trityl group.
{"title":"Synthesis and crystal structure of 5,17-diamino-11-tert-butyl-25,26,27,28-tetrapropoxy-23-[(triphenylmethyl)amino]calix[4]arene dichloromethane monosolvate","authors":"Ivan Alekseev , Stanislav Bezzubov , Alexander Gorbunov , Vladimir Kovalev , Ivan Vatsouro","doi":"10.1107/S2056989025010886","DOIUrl":"10.1107/S2056989025010886","url":null,"abstract":"<div><div>5,17-Diamino-11-<em>tert</em>-butyl-25,26,27,28-tetrapropoxy-23-[(triphenylmethyl)amino]calix[4]arene crystallizes as a dichloromethane monosolvate and represents a calixarene with a pinched cone shape.</div></div><div><div>The title compound crystallizes as a dichloromethane monosolvate, C<sub>63</sub>H<sub>73</sub>N<sub>3</sub>O<sub>4</sub>·CH<sub>2</sub>Cl<sub>2</sub>. The main molecule represents a calix[4]arene and possesses a pinched cone shape, with the two distal <em>para</em>-amino groups at the wide rim of the macrocycle being brought into close proximity due to steric repulsion between the bulky trityl-amino and <em>tert</em>-butyl groups attached to the other two distal positions of the wide rim. In the crystal, the calixarene molecules are assembled by numerous C—H⋯π and van der Waals interactions, while the solvent molecules reside in the cavities forming C—H⋯π and Cl⋯π contacts with the phenyl rings of the trityl group.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 24-27"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963262","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 : 2026-01-01DOI: 10.1107/S2056989025010515
Jacob K. Salazar , James A. Kaduk
The crystal structure of racemic calcium 5-methyltetrahydrofolate trihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.
The crystal structure of the racemic title compound, poly[[(μ-(2S)-2-{[4-({[(6S)-2-amino-5-methyl-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioato)diaquacalcium(II)] monohydrate], {[Ca(C20H23N7O6)(H2O)2]·H2O}n (space group P21/c) has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. The structure consists of alternating hydrophilic (Ca/O) and hydrophobic layers lying parallel to the bc plane. An extensive network of O—H⋯O hydrogen bonds link the Ca coordination spheres within the layers. The anions link the Ca2+ ions into chains propagating along the b-axis direction. N—H⋯O hydrogen bonds link the Ca/O units and the anion layers. The calcium ion is 6-coordinate (distorted octahedral), and is isolated. The coordination sphere consists of two water molecules, a chelated carboxylate group, a monodentate carboxylate group, and a carbonyl group. Both the Ca coordination geometry and the extended structure are very different than that of the previously determined enantiopure calcium l-5-methyltetrahydrofolate trihydrate (Form I).
{"title":"Structure of racemic calcium 5-methyltetrahydrofolate trihydrate from synchrotron powder diffraction data and density functional theory","authors":"Jacob K. Salazar , James A. Kaduk","doi":"10.1107/S2056989025010515","DOIUrl":"10.1107/S2056989025010515","url":null,"abstract":"<div><div>The crystal structure of racemic calcium 5-methyltetrahydrofolate trihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.</div></div><div><div>The crystal structure of the racemic title compound, poly[[(μ-(2<em>S</em>)-2-{[4-({[(6<em>S</em>)-2-amino-5-methyl-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioato)diaquacalcium(II)] monohydrate], {[Ca(C<sub>20</sub>H<sub>23</sub>N<sub>7</sub>O<sub>6</sub>)(H<sub>2</sub>O)<sub>2</sub>]·H<sub>2</sub>O}<sub><em>n</em></sub> (space group <em>P</em>2<sub>1</sub>/<em>c</em>) has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. The structure consists of alternating hydrophilic (Ca/O) and hydrophobic layers lying parallel to the <em>bc</em> plane. An extensive network of O—H⋯O hydrogen bonds link the Ca coordination spheres within the layers. The anions link the Ca<sup>2+</sup> ions into chains propagating along the <em>b</em>-axis direction. N—H⋯O hydrogen bonds link the Ca/O units and the anion layers. The calcium ion is 6-coordinate (distorted octahedral), and is isolated. The coordination sphere consists of two water molecules, a chelated carboxylate group, a monodentate carboxylate group, and a carbonyl group. Both the Ca coordination geometry and the extended structure are very different than that of the previously determined enantiopure calcium <span>l</span>-5-methyltetrahydrofolate trihydrate (Form I).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 33-39"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963292","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 : 2025-12-01Epub Date: 2025-11-11DOI: 10.1107/S2056989025009533
Christopher Golz
Crystal structures, Hirshfeld surfaces and energy lattices of (S)-1-(naphthalen-1-yl)ethanol (1) and (R)-1-(naphthalen-2-yl)ethanol (2), both C12H12O, were studied to understand much lower crystallization propensity of the latter. The study provides new insights into the supramolecular interactions and crystal packing of regioisomeric naphthalenyl-ethanol compounds, which may have implications for the design of new materials with tailored properties.
Crystal structures, Hirshfeld surfaces and energy lattices of (S)-1-(naphthalen-1-yl)ethanol (1) and (R)-1-(naphthalen-2-yl)ethanol (2), both C12H12O, were studied to understand much the lower crystallization propensity of the latter. In both structures, molecules are linked by strong hydrogen bonds into helical chains where Coulombic interactions expectedly dominate, but dispersive interactions of 1 and 2 differ significantly, resulting in large gaps in the total energy lattice of 2. The poor crystallization and and higher Z′ (4 vs 2 in structure 1) of 2 can be explained by frustration between supramolecular synthons (⋯O—H⋯O—H⋯ hydrogen-bonding chain vs π–π- interactions between naphthalene moieties). The study provides new insights into the supramolecular interactions and crystal packing of regioisomeric naphthalenyl-ethanol compounds, which may have implications for the design of new materials with tailored properties.
研究了(S)-1-（萘-1-基）乙醇(1)和(R)-1-（萘-2-基）乙醇(2)的晶体结构、Hirshfeld表面和能格，均为C12H12O，以了解后者的结晶倾向低得多。该研究为区域异构体萘-乙醇化合物的超分子相互作用和晶体堆积提供了新的见解，这可能对设计具有定制性能的新材料具有指导意义。研究了(S)-1-（萘-1-基）乙醇(1)和(R)-1-（萘-2-基）乙醇(2)的晶体结构、Hirshfeld表面和能格，揭示了后者较低的结晶倾向。在这两种结构中，分子通过强氢键连接成螺旋链，其中库仑相互作用预期占主导地位，但1和2的色散相互作用差异很大，导致2的总能量晶格存在较大间隙。2的结晶性差和较高的Z '（结构1中的4 vs 2）可以通过超分子合成子之间的挫折来解释（⋯O-H⋯O-H⋯氢键链与π- π-萘基团之间的相互作用）。该研究为区域异构体萘-乙醇化合物的超分子相互作用和晶体堆积提供了新的见解，这可能对设计具有定制性能的新材料具有指导意义。
{"title":"Crystal structures of two isomers of 1-(naphthalen-1-yl)ethanol","authors":"Christopher Golz","doi":"10.1107/S2056989025009533","DOIUrl":"10.1107/S2056989025009533","url":null,"abstract":"<div><div>Crystal structures, Hirshfeld surfaces and energy lattices of (<em>S</em>)-1-(naphthalen-1-yl)ethanol (<strong>1</strong>) and (<em>R</em>)-1-(naphthalen-2-yl)ethanol (<strong>2</strong>), both C<sub>12</sub>H<sub>12</sub>O, were studied to understand much lower crystallization propensity of the latter. The study provides new insights into the supramolecular interactions and crystal packing of regioisomeric naphthalenyl-ethanol compounds, which may have implications for the design of new materials with tailored properties.</div></div><div><div>Crystal structures, Hirshfeld surfaces and energy lattices of (<em>S</em>)-1-(naphthalen-1-yl)ethanol (<strong>1</strong>) and (<em>R</em>)-1-(naphthalen-2-yl)ethanol (<strong>2</strong>), both C<sub>12</sub>H<sub>12</sub>O, were studied to understand much the lower crystallization propensity of the latter. In both structures, molecules are linked by strong hydrogen bonds into helical chains where Coulombic interactions expectedly dominate, but dispersive interactions of <strong>1</strong> and <strong>2</strong> differ significantly, resulting in large gaps in the total energy lattice of <strong>2</strong>. The poor crystallization and and higher <em>Z</em>′ (4 <em>vs</em> 2 in structure <strong>1</strong>) of <strong>2</strong> can be explained by frustration between supramolecular synthons (⋯O—H⋯O—H⋯ hydrogen-bonding chain <em>vs</em> π–π- interactions between naphthalene moieties). The study provides new insights into the supramolecular interactions and crystal packing of regioisomeric naphthalenyl-ethanol compounds, which may have implications for the design of new materials with tailored properties.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1131-1135"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754127","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}
The extended structure of the title salt features a network of N—H⋯O, O—H⋯O, and C—H⋯O hydrogen bonds, which generate infinite layers.
The title salt (systematic name: 2-amino-4-methylpyridin-1-ium 2-hydroxy-3,4-dioxocyclobut-1-en-1-olate), C6H9N2+·C4HO4−, was obtained by the proton-transfer reaction between 2-amino-4-methylpyridine and squaric acid in aqueous solution: protonation occurs at the pyridine nitrogen atom, while squaric acid is singly deprotonated. In the crystal, the cations and anions are linked by N—H⋯O, O—H⋯O, and C—H⋯O hydrogen bonds, forming infinite layers. These layers are consolidated by π–π stacking interactions, resulting in a columnar packing arrangement. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts dominate the intermolecular interactions, consistent with the hydrogen-bonding network observed in the crystal structure.
标题盐的扩展结构具有N-H⋯O， O - h⋯O和C-H⋯O氢键网络，可以产生无限层。在水溶液中，2-氨基-4-甲基吡啶-1-ium - 2-羟基-3,4-二氧环-丁-1-烯-酸酯与方酸发生质子转移反应，得到标题盐C6H9N2+·C4HO4−，其中吡啶氮原子发生质子化，而方酸被单质子化。在晶体中，阳离子和阴离子由N-H⋯O， O - h⋯O和C-H⋯O氢键连接，形成无限层。这些层通过π -π堆叠相互作用巩固，形成柱状填料排列。Hirshfeld表面分析表明，O⋯H/H⋯O接触主导了分子间相互作用，与晶体结构中观察到的氢键网络一致。
{"title":"Synthesis and structure of 2-amino-4-methylpyridin-1-ium hydrogen squarate","authors":"Vanitha Vetrivel , Thangavelu Balakrishnan , Nishandhini Marimuthu","doi":"10.1107/S205698902501045X","DOIUrl":"10.1107/S205698902501045X","url":null,"abstract":"<div><div>The extended structure of the title salt features a network of N—H⋯O, O—H⋯O, and C—H⋯O hydrogen bonds, which generate infinite layers.</div></div><div><div>The title salt (systematic name: 2-amino-4-methylpyridin-1-ium 2-hydroxy-3,4-dioxocyclobut-1-en-1-olate), C<sub>6</sub>H<sub>9</sub>N<sub>2</sub><sup>+</sup>·C<sub>4</sub>HO<sub>4</sub><sup>−</sup>, was obtained by the proton-transfer reaction between 2-amino-4-methylpyridine and squaric acid in aqueous solution: protonation occurs at the pyridine nitrogen atom, while squaric acid is singly deprotonated. In the crystal, the cations and anions are linked by N—H⋯O, O—H⋯O, and C—H⋯O hydrogen bonds, forming infinite layers. These layers are consolidated by π–π stacking interactions, resulting in a columnar packing arrangement. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts dominate the intermolecular interactions, consistent with the hydrogen-bonding network observed in the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1189-1194"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754033","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 : 2025-12-01Epub Date: 2025-12-14DOI: 10.1107/S2056989025010047
Bhumi C. Patel , Krunal M. Modi , J. Prakasha Reddy
In the crystal of the anhydrous salt of levofloxacin with 4-methylbenzoic acid, C18H21FN3O4+·C8H7O2−, the levofloxacinium ions interact with the 4-methylbenzoate anion via N—H+⋯O− and C—H⋯O hydrogen bonds, forming a tape-like supramolecular structure.
The anhydrous salt levofloxacinium 4-methylbenzoate, C18H21FN3O4+·C8H7O2−, has been synthesized and its crystal structure determined. In the crystal, the levofloxacinium ions interact with the 4-methylbenzoate anion via N—H+⋯O− and C—H⋯O hydrogen bonds, forming a tape-like supramolecular structure. Hirshfeld surface analysis and the calculated two-dimensional finger plots of the various atom–atom contacts involving both the ions are described.
{"title":"Crystal structure and Hirshfeld surface analysis of anhydrous salt of levofloxacin and 4-methylbenzoic acid","authors":"Bhumi C. Patel , Krunal M. Modi , J. Prakasha Reddy","doi":"10.1107/S2056989025010047","DOIUrl":"10.1107/S2056989025010047","url":null,"abstract":"<div><div>In the crystal of the anhydrous salt of levofloxacin with 4-methylbenzoic acid, C<sub>18</sub>H<sub>21</sub>FN<sub>3</sub>O<sub>4</sub><sup>+</sup>·C<sub>8</sub>H<sub>7</sub>O<sub>2</sub><sup>−</sup>, the levofloxacinium ions interact with the 4-methylbenzoate anion <em>via</em> N—H<sup>+</sup>⋯O<sup>−</sup> and C—H⋯O hydrogen bonds, forming a tape-like supramolecular structure.</div></div><div><div>The anhydrous salt levofloxacinium 4-methylbenzoate, C<sub>18</sub>H<sub>21</sub>FN<sub>3</sub>O<sub>4</sub><sup>+</sup>·C<sub>8</sub>H<sub>7</sub>O<sub>2</sub><sup>−</sup>, has been synthesized and its crystal structure determined. In the crystal, the levofloxacinium ions interact with the 4-methylbenzoate anion <em>via</em> N—H<sup>+</sup>⋯O<sup>−</sup> and C—H⋯O hydrogen bonds, forming a tape-like supramolecular structure. Hirshfeld surface analysis and the calculated two-dimensional finger plots of the various atom–atom contacts involving both the ions are described.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1149-1152"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754037","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 : 2025-12-01Epub Date: 2025-11-06DOI: 10.1107/S2056989025009247
Atash V. Gurbanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
In the crystal, N—H⋯N hydrogen bonds of R22(8) motif dimers generate ribbons of molecules in the crystal that are linked in the [101] direction.
In the title compound, C7H9Cl4N3, the central 4,5-dihydropyrimidine ring adopts an approximate twist-boat conformation. In the crystal, molecules are connected in the [101] direction by ribbons of N—H⋯N hydrogen-bonded dimers with an R22(8) motif.
{"title":"Crystal structure and Hirshfeld surface analysis of 5,5-dichloro-2-(dichloromethyl)-6,6-dimethyl-5,6-dihydropyrimidin-4-amine","authors":"Atash V. Gurbanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025009247","DOIUrl":"10.1107/S2056989025009247","url":null,"abstract":"<div><div>In the crystal, N—H⋯N hydrogen bonds of <em>R</em><sup>2</sup><sub>2</sub>(8) motif dimers generate ribbons of molecules in the crystal that are linked in the [101] direction.</div></div><div><div>In the title compound, C<sub>7</sub>H<sub>9</sub>Cl<sub>4</sub>N<sub>3</sub>, the central 4,5-dihydropyrimidine ring adopts an approximate twist-boat conformation. In the crystal, molecules are connected in the [101] direction by ribbons of N—H⋯N hydrogen-bonded dimers with an <em>R</em><sup>2</sup><sub>2</sub>(8) motif.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1111-1114"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754040","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 : 2025-12-01Epub Date: 2025-11-11DOI: 10.1107/S2056989025009843
Matthias Weil , Berthold Söger
Depending on their water content, the two phosphates Na3(PO4)(H2O)n (n = 6, 7) exhibit different cross-linking of the polyhedra around the sodium cations, namely in the form of layers (n = 7) or a three-dimensional framework (n = 6).
The crystal structures of the long-known compound Na3(PO4)(H2O)6, trisodium orthophosphate hexahydrate, and the compound Na3(PO4)(H2O)7, trisodium orthophosphate heptahydrate, the possible existence of which is discussed in the literature, were elucidated by single-crystal X-ray diffraction. In both crystal structures, all the water molecules are bound to the sodium cations, but the different water content leads to different arrangements in terms of polyhedral linkage. In the case of the heptahydrate (space group Pca21, Z = 4), this results in a layered structure made up from three sixfold coordinated Na+ cations with phosphate units in between. In the case of the hexahydrate (space group P1, Z = 4), a three-dimensional network is realised by one fivefold and five sixfold coordinated Na+ cations, in which the phosphate units are embedded in the voids. In both crystal structures, the water molecules are involved in complex O—H⋯O hydrogen-bonding networks and form moderately strong hydrogen bonds on average, almost exclusively with the phosphate O atoms. It is noteworthy that some O atoms accept up to five such bonds.
根据其含水量的不同，两种磷酸盐Na3(PO4)(H2O)n （n = 6,7）在钠离子周围表现出不同的多面体交联，即以层（n = 7）或三维框架（n = 6）的形式。用单晶x射线衍射分析了已知化合物Na3(PO4)(H2O)6正磷酸三钠六水合物和Na3(PO4)(H2O)7正磷酸三钠七水合物的晶体结构，并对其存在的可能性进行了讨论。在这两种晶体结构中，所有的水分子都与钠离子结合，但不同的含水量导致多面体键的排列方式不同。在七水合物（空间基团Pca21， Z = 4）的情况下，这导致层状结构由三个六倍配位的Na+阳离子组成，中间有磷酸单元。在六水合物（空间群P1， Z = 4）的情况下，一个三维网络是由一个五倍和五个六倍配位的Na+阳离子实现的，其中磷酸盐单元嵌入在空隙中。在这两种晶体结构中，水分子都参与了复杂的O - h⋯O氢键网络，平均形成中等强度的氢键，几乎完全与磷酸O原子。值得注意的是，一些O原子接受多达5个这样的键。
{"title":"The missing representatives of the hydrated sodium orthophosphate phases: Na3(PO4)(H2O)7 and Na3(PO4)(H2O)6","authors":"Matthias Weil , Berthold Söger","doi":"10.1107/S2056989025009843","DOIUrl":"10.1107/S2056989025009843","url":null,"abstract":"<div><div>Depending on their water content, the two phosphates Na<sub>3</sub>(PO<sub>4</sub>)(H<sub>2</sub>O)<sub><em>n</em></sub> (<em>n</em> = 6, 7) exhibit different cross-linking of the polyhedra around the sodium cations, namely in the form of layers (<em>n</em> = 7) or a three-dimensional framework (<em>n</em> = 6).</div></div><div><div>The crystal structures of the long-known compound Na<sub>3</sub>(PO<sub>4</sub>)(H<sub>2</sub>O)<sub>6</sub>, trisodium orthophosphate hexahydrate, and the compound Na<sub>3</sub>(PO<sub>4</sub>)(H<sub>2</sub>O)<sub>7</sub>, trisodium orthophosphate heptahydrate, the possible existence of which is discussed in the literature, were elucidated by single-crystal X-ray diffraction. In both crystal structures, all the water molecules are bound to the sodium cations, but the different water content leads to different arrangements in terms of polyhedral linkage. In the case of the heptahydrate (space group <em>Pca</em>2<sub>1</sub>, <em>Z</em> = 4), this results in a layered structure made up from three sixfold coordinated Na<sup>+</sup> cations with phosphate units in between. In the case of the hexahydrate (space group <em>P</em>1, <em>Z</em> = 4), a three-dimensional network is realised by one fivefold and five sixfold coordinated Na<sup>+</sup> cations, in which the phosphate units are embedded in the voids. In both crystal structures, the water molecules are involved in complex O—H⋯O hydrogen-bonding networks and form moderately strong hydrogen bonds on average, almost exclusively with the phosphate O atoms. It is noteworthy that some O atoms accept up to five such bonds.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1119-1125"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754123","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 : 2025-12-01Epub Date: 2025-11-18DOI: 10.1107/S2056989025010023
Valerii Y. Sirenko , Valeriia N. Ovdenko , Vadim A. Potaskalov , Mircea-Odin Apostu , Il’ya A. Gural’skiy
The newly synthesized compound (l-HisH2)CuI3·H2O (where l-HisH2 = l-histidinium) possesses a rare one-dimensional A2CuX3-type structure built from chiral left-handed helical chains of corner-sharing [CuI4] tetrahedra. Crystal structure and Hirshfeld surface analyses reveal that hydrogen bonding and π⋯I interactions play a vital role in mediating the interactions between the organic and inorganic components of this compound. Distortion analysis using τ4, τ4’, and Baur indices shows that this compound exhibits the lowest [CuI4] tetrahedral distortion among reported analogues.
The title compound, {(C6H11N3O2)[CuI3]·H2O}n or (l-HisH2)CuI3·H2O (1), is a chiral organic–inorganic compound that crystallizes in the monoclinic P21 space group. The asymmetric unit of 1 consists of one diprotonated l-histidinium cation {4-[(2S)-2-azaniumyl-2-carboxyethyl]-1H-imidazol-3-ium}, one Cu+ cation, three iodide anions, and one co-crystallized water molecule. The Cu+ cations is four-coordinated by iodide anions forming a [CuI4] unit. Structural analysis of the [CuI4] unit using the Baur, τ4, and τ4′ indices reveals its slight deviation from ideal tetrahedral geometry. Two iodide anions from each [CuI4] unit bridge adjacent Cu+ centers, forming chiral left-handed helical [CuI3]n2n− polymeric chains. The biprotonated l-histidinium cations balance their negative charge and form N—H⋯I, O—H⋯I, and weak C—H⋯I hydrogen bonds with the [CuI3]n2n− chains. According to the Hirshfeld surface analysis, the main contributions to the crystal packing arise from H⋯I and H⋯O contacts, while C⋯I and N⋯I interactions indicate the presence of I⋯π contacts. The compound reported here represents the first example of a chiral A2CuX3-type metal halide, which shows potential for second-harmonic generation, polarized blue-light emission, and other non-linear optical applications.
新合成的化合物（l-HisH2）CuI3·H2O（其中l-HisH2 = l-组氨酸）具有罕见的由角共享[CuI4]四面体的手性左旋螺旋链构建的一维a2cux3型结构。晶体结构和Hirshfeld表面分析表明，氢键和π⋯I相互作用在介导该化合物的有机和无机组分之间的相互作用中起着至关重要的作用。利用τ4， τ4 '和Baur指数进行畸变分析表明，该化合物在已报道的类似物中具有最低的[CuI4]四面体畸变。标题化合物{(C6H11N3O2)[CuI3]·H2O}n或（l-HisH2）CuI3·H2O(1)是一种在单斜P21空间群中结晶的手性有机-无机化合物。1的不对称单元由1个双质子化l-组氨酸阳离子{4-[(2S)-2-氮杂-2-碳-氧- eth -]- 1h -咪唑-3-ium}、1个Cu+阳离子、3个碘离子和1个共结晶水分子组成。Cu+阳离子与碘化物阴离子配位形成[CuI4]单元。利用鲍尔、τ4和τ4 '指数对[CuI4]单元进行结构分析，发现它与理想的四面体几何有轻微的偏差。来自每个[CuI4]单元的两个碘离子桥接相邻的Cu+中心，形成手性左旋螺旋[CuI3]n2n−聚合链。双质子化的l-组氨酸阳离子平衡了它们的负电荷，并与[CuI3]n2n−链形成N-H⋯I、O-H⋯I和弱的C-H⋯I氢键。根据Hirshfeld表面分析，对晶体堆积的主要贡献来自H⋯I和H⋯O接触，而C⋯I和N⋯I相互作用表明存在I⋯π接触。本文报道的化合物是手性a2cux3型金属卤化物的第一个例子，它显示出二次谐波产生、偏振蓝光发射和其他非线性光学应用的潜力。
{"title":"Crystal structure and Hirshfeld surface analysis of chiral catena-poly[l-histidinediium [[diiodidocuprate(I)]-μ-iodido] monohydrate]","authors":"Valerii Y. Sirenko , Valeriia N. Ovdenko , Vadim A. Potaskalov , Mircea-Odin Apostu , Il’ya A. Gural’skiy","doi":"10.1107/S2056989025010023","DOIUrl":"10.1107/S2056989025010023","url":null,"abstract":"<div><div>The newly synthesized compound (<span>l</span>-HisH<sub>2</sub>)CuI<sub>3</sub>·H<sub>2</sub>O (where <span>l</span>-HisH<sub>2</sub> = <span>l</span>-histidinium) possesses a rare one-dimensional <em>A</em><sub>2</sub>Cu<em>X</em><sub>3</sub>-type structure built from chiral left-handed helical chains of corner-sharing [CuI<sub>4</sub>] tetrahedra. Crystal structure and Hirshfeld surface analyses reveal that hydrogen bonding and π⋯I interactions play a vital role in mediating the interactions between the organic and inorganic components of this compound. Distortion analysis using τ<sub>4</sub>, τ<sub>4</sub>’, and Baur indices shows that this compound exhibits the lowest [CuI<sub>4</sub>] tetrahedral distortion among reported analogues.</div></div><div><div>The title compound, {(C<sub>6</sub>H<sub>11</sub>N<sub>3</sub>O<sub>2</sub>)[CuI<sub>3</sub>]·H<sub>2</sub>O}<sub><em>n</em></sub> or (<span>l</span>-HisH<sub>2</sub>)CuI<sub>3</sub>·H<sub>2</sub>O (<strong>1</strong>), is a chiral organic–inorganic compound that crystallizes in the monoclinic <em>P</em>2<sub>1</sub> space group. The asymmetric unit of <strong>1</strong> consists of one diprotonated <span>l</span>-histidinium cation {4-[(2<em>S</em>)-2-azaniumyl-2-carboxyethyl]-1<em>H</em>-imidazol-3-ium}, one Cu<sup>+</sup> cation, three iodide anions, and one co-crystallized water molecule. The Cu<sup>+</sup> cations is four-coordinated by iodide anions forming a [CuI<sub>4</sub>] unit. Structural analysis of the [CuI<sub>4</sub>] unit using the Baur, τ<sub>4</sub>, and τ<sub>4</sub>′ indices reveals its slight deviation from ideal tetrahedral geometry. Two iodide anions from each [CuI<sub>4</sub>] unit bridge adjacent Cu<sup>+</sup> centers, forming chiral left-handed helical [CuI<sub>3</sub>]<sub><em>n</em></sub><sup>2<em>n</em>−</sup> polymeric chains. The biprotonated <span>l</span>-histidinium cations balance their negative charge and form N—H⋯I, O—H⋯I, and weak C—H⋯I hydrogen bonds with the [CuI<sub>3</sub>]<sub><em>n</em></sub><sup>2<em>n</em>−</sup> chains. According to the Hirshfeld surface analysis, the main contributions to the crystal packing arise from H⋯I and H⋯O contacts, while C⋯I and N⋯I interactions indicate the presence of I⋯π contacts. The compound reported here represents the first example of a chiral <em>A</em><sub>2</sub>Cu<em>X</em><sub>3</sub>-type metal halide, which shows potential for second-harmonic generation, polarized blue-light emission, and other non-linear optical applications.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 12","pages":"Pages 1158-1163"},"PeriodicalIF":0.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754035","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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