Pub Date : 2026-01-01DOI: 10.1107/S2056989025011302
Jiyeong Song , Young-A Lee , Dongwon Kim
In the title coordination polymer, μ2-N,P-bridging diphenyl(4-pyridyl)phosphane and O-bonded trifluoroacetate ligands generate centrosymmetric dinuclear AgI units that extend into a two-dimensional hcb coordination network.
The crystal structure of the title compound, [Ag(CF3CO2)(C17H14NP)] has been determined from synchrotron data (λ = 0.70000 Å). Centrosymmetric dinuclear Ag2O2 units, generated by inversion centers, extend into a two-dimensional coordination polymer linked by the N and P atoms of the bridged-bidentate (μ2) ligand. The resulting two-dimensional array can be described as a 63 (hcb) network.
在标题配位聚合物中，μ2-N， p -桥接的二苯基（4-吡啶基）膦和o键的三氟乙酸配体生成中心对称的双核AgI单元，延伸成二维hcb配位网络。标题化合物[Ag(CF3CO2)(C17H14NP)]的晶体结构已由同步加速器数据测定（λ = 0.70000 Å）。由反转中心生成的中心对称双核Ag2O2单元扩展成由桥状双齿（μ2）配体的N和P原子连接的二维配位聚合物。所得到的二维阵列可以被描述为63 （hcb）网络。
{"title":"Crystal structure of poly[μ-diphenyl(pyridin-4-yl)phosphane-κ2N:P-μ-trifluoroacetato-κ2O:O′-silver(I)] from synchrotron data","authors":"Jiyeong Song , Young-A Lee , Dongwon Kim","doi":"10.1107/S2056989025011302","DOIUrl":"10.1107/S2056989025011302","url":null,"abstract":"<div><div>In the title coordination polymer, μ<sub>2</sub>-<em>N</em>,<em>P</em>-bridging diphenyl(4-pyridyl)phosphane and O-bonded trifluoroacetate ligands generate centrosymmetric dinuclear Ag<sup>I</sup> units that extend into a two-dimensional hcb coordination network.</div></div><div><div>The crystal structure of the title compound, [Ag(CF<sub>3</sub>CO<sub>2</sub>)(C<sub>17</sub>H<sub>14</sub>NP)] has been determined from synchrotron data (λ = 0.70000 Å). Centrosymmetric dinuclear Ag<sub>2</sub>O<sub>2</sub> units, generated by inversion centers, extend into a two-dimensional coordination polymer linked by the N and P atoms of the bridged-bidentate (μ<sup>2</sup>) ligand. The resulting two-dimensional array can be described as a 6<sup>3</sup> (hcb) network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 96-98"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963221","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/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/S2056989025010709
Kseniia A. Alekseeva , Atash V. Gurbanov , Ekaterina N. Tsiulina , Alexandra S. Golubenkova , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
The title compounds exhibit a consistent pattern of intermolecular O—H⋯O hydrogen bonds, forming a C(7) zigzag chain propagating in the [010] direction in each case.
The syntheses and structures of (3aRS,4RS,9aSR)-3-oxo-2-(2-phenylethyl)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid, C21H21NO3 (I), (3aRS,4RS,9aSR)-3-oxo-2-(propan-2-yl)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole-4-carboxylic acid, C16H19NO3 (II) and (4RS)-3-oxo-2-phenyl-2,3,4,9-tetrahydro-1H-benzo[f]isoindole-4-carboxylic acid, C19H15NO3 (III), are described. Compound (I) crystallizes with two molecules in the asymmetric unit. In the extended structures of (I), (II) and (III) the molecules are linked by Oc—H⋯Oi (c = carboxylic acid, i = indole) hydrogen bonds, forming a common C(7) zigzag chain motif propagating along the [010] direction, despite the different local symmetries. These chains are connected by weak C—H⋯O and C—H⋯π interactions, forming a three-dimensional network in each case. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions, which are dominated by H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts in each case.
{"title":"Consistent supramolecular motif of C(7) O—H⋯O hydrogen-bonded chains and different local symmetries in three isoindole-4-carboxylic acid derivatives","authors":"Kseniia A. Alekseeva , Atash V. Gurbanov , Ekaterina N. Tsiulina , Alexandra S. Golubenkova , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025010709","DOIUrl":"10.1107/S2056989025010709","url":null,"abstract":"<div><div>The title compounds exhibit a consistent pattern of intermolecular O—H⋯O hydrogen bonds, forming a <em>C</em>(7) zigzag chain propagating in the [010] direction in each case.</div></div><div><div>The syntheses and structures of (3a<em>RS</em>,4<em>RS</em>,9a<em>SR</em>)-3-oxo-2-(2-phenylethyl)-2,3,3a,4,9,9a-hexahydro-1<em>H</em>-benzo[<em>f</em>]isoindole-4-carboxylic acid, C<sub>21</sub>H<sub>21</sub>NO<sub>3</sub> (I), (3a<em>RS</em>,4<em>RS</em>,9a<em>SR</em>)-3-oxo-2-(propan-2-yl)-2,3,3a,4,9,9a-hexahydro-1<em>H</em>-benzo[<em>f</em>]isoindole-4-carboxylic acid, C<sub>16</sub>H<sub>19</sub>NO<sub>3</sub> (II) and (4<em>RS</em>)-3-oxo-2-phenyl-2,3,4,9-tetrahydro-1<em>H</em>-benzo[<em>f</em>]isoindole-4-carboxylic acid, C<sub>19</sub>H<sub>15</sub>NO<sub>3</sub> (III), are described. Compound (I) crystallizes with two molecules in the asymmetric unit. In the extended structures of (I), (II) and (III) the molecules are linked by O<sub>c</sub>—H⋯O<sub>i</sub> (c = carboxylic acid, i = indole) hydrogen bonds, forming a common <em>C</em>(7) zigzag chain motif propagating along the [010] direction, despite the different local symmetries. These chains are connected by weak C—H⋯O and C—H⋯π interactions, forming a three-dimensional network in each case. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions, which are dominated by H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts in each case.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 40-46"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963230","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/S2056989025010667
Firudin I. Guseinov , Ksenia A. Afanaseva , Sergey M. Gaidar , Anna M. Pikina , Mehmet Akkurt , Fargana S. Aliyeva , Khudayar I. Hasanov , Alebel N. Belay
The title compounds have different local symmetries but a consistent supramolecular motif of zigzag supramolecular ribbons propagating along the [100] direction linked by N—H⋯N and N—H⋯O hydrogen bonds. Various weak interactions consolidate both structures.
The first title compound, C10H7FN2OS, crystallizes in space group P1 with two independent molecules in the asymmetric unit, which form a dimer with an R22(8) motif through pairwise N—H⋯N hydrogen bonds. In the crystal of (I), N—H⋯O hydrogen bonds bind the dimers into zigzag ribbons running along the [100] direction, generating R44(14) motifs. The second title compound, C10H7ClN2OS (space group I2/a), contains one molecule in the asymmetric unit, which forms a dimer with an R22(8) motif via inversion symmetry. In the extended structure, the molecules form zigzag ribbons in the [100] direction by N—H⋯N and N—H⋯O hydrogen bonds, resulting in consecutive R41(8)R21(5)R22(8)R21(5)R41(8) motifs. The Hirshfeld surface analyses of the compounds (I) and (II) indicates that the most important factors influencing the crystal packing are H⋯H interactions [21.1% for molecule A of (I), 20.3% for molecule B of (I) and 21.0% for (II)].
{"title":"Consistent supramolecular motifs and different local symmetries in the structures of 2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carbaldehyde and 2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde","authors":"Firudin I. Guseinov , Ksenia A. Afanaseva , Sergey M. Gaidar , Anna M. Pikina , Mehmet Akkurt , Fargana S. Aliyeva , Khudayar I. Hasanov , Alebel N. Belay","doi":"10.1107/S2056989025010667","DOIUrl":"10.1107/S2056989025010667","url":null,"abstract":"<div><div>The title compounds have different local symmetries but a consistent supramolecular motif of zigzag supramolecular ribbons propagating along the [100] direction linked by N—H⋯N and N—H⋯O hydrogen bonds. Various weak interactions consolidate both structures.</div></div><div><div>The first title compound, C<sub>10</sub>H<sub>7</sub>FN<sub>2</sub>OS, crystallizes in space group <em>P</em>1 with two independent molecules in the asymmetric unit, which form a dimer with an <em>R</em><sup>2</sup><sub>2</sub>(8) motif through pairwise N—H⋯N hydrogen bonds. In the crystal of (I), N—H⋯O hydrogen bonds bind the dimers into zigzag ribbons running along the [100] direction, generating <em>R</em><sup>4</sup><sub>4</sub>(14) motifs. The second title compound, C<sub>10</sub>H<sub>7</sub>ClN<sub>2</sub>OS (space group <em>I</em>2/<em>a</em>), contains one molecule in the asymmetric unit, which forms a dimer with an <em>R</em><sup>2</sup><sub>2</sub>(8) motif <em>via</em> inversion symmetry. In the extended structure, the molecules form zigzag ribbons in the [100] direction by N—H⋯N and N—H⋯O hydrogen bonds, resulting in consecutive <em>R</em><sup>4</sup><sub>1</sub>(8)<em>R</em><sup>2</sup><sub>1</sub>(5)<em>R</em><sup>2</sup><sub>2</sub>(8)<em>R</em><sup>2</sup><sub>1</sub>(5)<em>R</em><sup>4</sup><sub>1</sub>(8) motifs. The Hirshfeld surface analyses of the compounds (I) and (II) indicates that the most important factors influencing the crystal packing are H⋯H interactions [21.1% for molecule <em>A</em> of (I), 20.3% for molecule <em>B</em> of (I) and 21.0% for (II)].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 1","pages":"Pages 14-18"},"PeriodicalIF":0.6,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145963194","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 : 2025-12-01DOI: 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 : 2025-12-01DOI: 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}
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