{"title":"Crystal structure of di-μ-acetato-κ4O:O′-bis{(acetato-κ2O,O′)tetraaqua[1-(pyridin-2-ylmethylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN1]lanthanum(III)} dinitrate hemihydrate","authors":"Mbossé Ndiaye-Gueye , Bocar Traoré , Ibrahima Elhadji Thiam , Ousmane Diouf , Emmanuel Wenger , Abdou Salam Sall , Claude Lecomte , Mohamed Gaye","doi":"10.1107/S2056989024012349","DOIUrl":"10.1107/S2056989024012349","url":null,"abstract":"<div><div>In the title Schiff base binuclear lanthanum(III) complex, the two metal ions have the same environment and the La<sup>III</sup> ion is coordinated by three soft nitrogen atoms from the Schiff base ligand, four hard oxygen atoms from carboxylate co-ligands and two water oxygen atoms. Each La<sup>III</sup> ion is nine coordinate and its environment is best described as a tricapped trigonal–prismatic geometry.</div></div><div><div>In the binuclear title complex, [La<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O<sub>2</sub>)<sub>4</sub>(C<sub>11</sub>H<sub>10</sub>N<sub>4</sub>)(H<sub>2</sub>O)<sub>4</sub>](NO<sub>3</sub>)<sub>2</sub>·0.5H<sub>2</sub>O, the two lanthanum ions are nine coordinate in a distorted trigonal–prismatic geometry. Each La<sup>III</sup> ion is bonded to three N atoms of the Schiff base, 1-(pyridin-2-yl)-2-(pyridin-2-ylmethylene)hydrazine and is coordinated by one acetate group, which acts in <em>η</em><sup>2</sup>-bidentate mode and two acetate groups that act in <em>μ</em><sub>2</sub>-mode between the two La<sup>III</sup> ions. Two <em>η</em><sup>1</sup>-water molecules complete the coordination sphere. All bond lengths in the coordination environment of the La<sup>III</sup> ion are slightly larger than those observed in the isostructural Nd<sup>III</sup> and Sm<sup>III</sup> complexes. The La<sup>III</sup>⋯La<sup>III</sup> distance is 4.6696 (6) Å. In the crystal, extensive O—H⋯O hydrogen-bonding interactions involving the coordinated water molecules and the non-coordinating nitrate anions, as well as the oxygen atoms of the acetate groups, generate an overall three-dimensional supramolecular network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 85-89"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701776/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Crystal structure of luliconazole","authors":"Anna Ben , Lilianna Chęcińska","doi":"10.1107/S2056989024011812","DOIUrl":"10.1107/S2056989024011812","url":null,"abstract":"<div><div>The crystal structure of luliconazole (LCZ) has been determined. The dithiolane ring adopts an envelope conformation. In the crystal, two intermolecular C—H⋯N hydrogen bonds are observed.</div></div><div><div>The crystal structure of luliconazole {LCZ; C<sub>14</sub>H<sub>9</sub>Cl<sub>2</sub>N<sub>3</sub>S<sub>2</sub>; systematic name: (<em>E</em>)-[(4<em>R</em>)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene](1<em>H</em>-imidazol-1-yl)acetonitrile} is reported. In the molecule of the title compound, the dithiolane ring adopts an envelope conformation, while the dichlorophenyl ring exhibits disorder. In the crystal packing of luliconazole, only two intermolecular C–H⋯N hydrogen bonds are observed. Hirshfeld surface analysis reveals that the most dominant contacts are H⋯N/N⋯H, H⋯Cl/Cl⋯H, H⋯H and C⋯H/H⋯C.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 24-28"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701779/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II)","authors":"Ekaterina Kinshakova , Batirbay Torambetov , Simranjeet Kaur , Jamshid Ashurov , Shakhnoza Kadirova","doi":"10.1107/S2056989024011939","DOIUrl":"10.1107/S2056989024011939","url":null,"abstract":"<div><div>The molecular and crystal structure of the tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato}cobalt(II) complex were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate the various intermolecular interactions.</div></div><div><div>A novel coordination compound, [Co(<em>L</em>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>], was synthesized from aqueous solutions of Co(NO<sub>3</sub>)<sub>2</sub> and the ligand 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (H<em>L</em>, C<sub>5</sub>H<sub>6</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>). In the monoclinic crystals (space group <em>P</em>2<sub>1</sub>/<em>c</em>), the cobalt(II) ion is located about a centre of symmetry and is octahedrally coordinated by two <em>L<sup>−</sup></em> anions in a monodentate fashion through carboxyl O atoms and by four water molecules. A relatively strong hydrogen bond between one of the water molecules and the non-coordinating carboxylate O atom consolidates the conformation. In the crystal, intermolecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the intermolecular interactions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 63-68"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701765/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Andrew J. Peloquin , Gary J. Balaich , Abby R. Jennings
{"title":"Crystal structure and Hirshfeld surface analysis of 1,3,3,4,4,5,5-heptafluoro-2-(3-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]-2-{[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]methyl}-2-methylpropoxy)cyclopentene","authors":"Andrew J. Peloquin , Gary J. Balaich , Abby R. Jennings","doi":"10.1107/S2056989024011484","DOIUrl":"10.1107/S2056989024011484","url":null,"abstract":"<div><div>In the title compound, a central <em>sp</em><sup>3</sup>-hybridized carbon atom is decorated with three heptafluoro-2-methyloxy(cyclopent-1-ene) arms and a methyl group. The primary packing is determined by C—F⋯F—C interactions, forming [001] chains, which are consolidated <em>via</em> weaker C—F⋯F—C and C—H⋯F—C contacts.</div></div><div><div>In the title compound, C<sub>20</sub>H<sub>9</sub>F<sub>21</sub>O<sub>3</sub>, a central <em>sp</em><sup>3</sup>-hybridized carbon atom is decorated with three heptafluoro-2-methyloxy(cyclopent-1-ene) arms and a methyl group. The primary packing is determined by C—F⋯F—C interactions, forming [001] chains, which are consolidated <em>via</em> weaker C—F⋯F—C and C—H⋯F—C contacts. A Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing: this revealed that the largest contribution to the surface contacts arises from F⋯F interactions (53.5%), followed by F⋯H/H⋯F (34.5%) and F⋯C/C⋯F (7.1%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 11-14"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701774/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Crystal structure of p-xylene@silicalite-1","authors":"In-Chul Hwang","doi":"10.1107/S2056989024011642","DOIUrl":"10.1107/S2056989024011642","url":null,"abstract":"<div><div>In order to observe the maximum adsorption amount and arrangement state of <em>p</em>-xylene molecules in a microporous single-crystal of silicalite-1 (SL-1), single-crystal X-ray diffraction analysis was performed.</div></div><div><div>The crystal structure of a highly loaded complex of silicalite-1 (SL-1) with eight molecules of <em>p</em>-xylene per unit cell has been solved by single-crystal X-ray diffraction. In the crystal, four symmetrical Si<sub>24</sub>O<sub>48</sub>·2C<sub>8</sub>H<sub>10</sub> subunits per unit cell are observed. The <em>p</em>-xylene molecules sit at two different positions within the SL-1 channels. The first molecule is located at the intersection of the sinusoidal and straight channels, while the second guest molecule is positioned in the center of the double ten-membered ring (10-MR) of the sinusoidal channel.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 6-10"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701763/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole","authors":"Jonathan Filley","doi":"10.1107/S2056989024011915","DOIUrl":"10.1107/S2056989024011915","url":null,"abstract":"<div><div>Crystals of a multi-aromatic substituted 1,2,3-triazole have an extensive hydrogen-bonding network with two water and two acetonitrile molecules participating in the structure. The compound is a dimer serving as a starting material for higher oligomers and molecules featuring extensive functionality.</div></div><div><div>The X-ray crystal structure of a multi-aromatic substituted 1,2,3-triazole is presented, which shows an extensive three-dimensional hydrogen-bonding network involving two water molecules and two acetonitrile molecules. The structure of 4-{[(4-{[1-({[(3,4-dimethoxyphenyl)methyl](3-acetamidophenyl)carbamoyl}methyl)-1<em>H</em>-1,2,3-triazol-4-yl]methoxy}-3-methoxyphenyl)methyl]amino}benzoic acid–acetonitrile–water (1/2/2), C<sub>37</sub>H<sub>38</sub>N<sub>6</sub>O<sub>8</sub>·2C<sub>2</sub>H<sub>3</sub>N·2H<sub>2</sub>O, features amine-linked aromatic groups that have a variety functionality including a carboxylic acid, an acetamido group, and methoxy ethers. All <em>X</em>—H groups, and seven out of ten heteroatoms with available lone-pair electrons, participate in hydrogen bonding, with the aid of dimer-bridging water molecules and acetonitrile molecules whose methyl groups form close contacts with oxygen atoms. The triazole itself is a dimer made using click chemistry from readily available and inexpensive starting materials and is a precursor to larger oligomers, as well as to compounds with a wide array of readily manipulated functionality.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 38-41"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701773/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Olesia I. Kucheriv , Mircea-Odin Apostu , Olena Prysiazhna , Vadim A. Potaskalov , Sergey O. Malinkin
{"title":"Crystal structure and Hirshfeld surface analysis of the layered hybrid metal halide poly[bis(2-iodoethylammonium) [di-μ-iodido-diiodidogermanate(II)]]","authors":"Olesia I. Kucheriv , Mircea-Odin Apostu , Olena Prysiazhna , Vadim A. Potaskalov , Sergey O. Malinkin","doi":"10.1107/S2056989024011800","DOIUrl":"10.1107/S2056989024011800","url":null,"abstract":"<div><div>The crystal structure of the title compound contains infinite inorganic two-dimensional layers formed by [GeI<sub>6</sub>]<sup>4−</sup> octahedra. These layers are interleaved with the organic 2-iodoethylammonium cations.</div></div><div><div>The title compound is a germanium-based hybrid metal halide that represents a less-toxic alternative to more popular lead-based analogues in optoelectronic applications. {(2-IC<sub>2</sub>H<sub>4</sub>NH<sub>3</sub>)<sub>2</sub>[GeI<sub>4</sub>]}<sub><em>n</em></sub> is composed of infinite inorganic layers that are formed by [GeI<sub>6</sub>]<sup>4−</sup> octahedra connected in a corner-sharing manner with four equatorial I atoms. The organic (2-IC<sub>2</sub>H<sub>4</sub>NH<sub>3</sub>)<sup>+</sup> cations interleave the inorganic layers. There are two types of 2-iodoethylammonium cations, with synclinal and antiperiplanar conformations. The organic cations interact with the inorganic layers through hydrogen bonds and I⋯I contacts. The crystal under investigation was twinned by a 180° rotation around [100].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 34-38"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701769/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hai Le Thi Hong , Hau Nguyen Van , Duong Hoang Tuan , Hung Tran Quang , Tuan Dang Thanh , Luc Van Meervelt
{"title":"Syntheses, structures and anticancer activities of CuII and ZnII complexes containing 1,1′-[(3-fluorophenyl)methylene]bis[3-(3-fluorophenyl)imidazo[1,5-a]pyridine]","authors":"Hai Le Thi Hong , Hau Nguyen Van , Duong Hoang Tuan , Hung Tran Quang , Tuan Dang Thanh , Luc Van Meervelt","doi":"10.1107/S2056989024011617","DOIUrl":"10.1107/S2056989024011617","url":null,"abstract":"<div><div>The Cu<sup>II</sup> and Zn<sup>II</sup> complexes containing 1,1′-[(3-fluorophenyl)methylene]bis[3-(3-fluorophenyl)imidazo[1,5-<em>a</em>]pyridine] show potential as cancer treatment agents. The crystal-structure determination of the Cu<sup>II</sup> complex confirms a distorted tetrahedral N<sub>2</sub>Cl<sub>2</sub> coordination set for the Cu<sup>II</sup> atom.</div></div><div><div>Two novel complexes, [Cu(<strong>T4</strong>)Cl<sub>2</sub>] and [Zn(<strong>T4</strong>)Cl<sub>2</sub>], were synthesized from 1,1′-[(3-fluorophenyl)methylene]bis[3-(3-fluorophenyl)imidazo[1,5-<em>a</em>]pyridine] (<strong>T4</strong>), and copper(II) and zinc(II) chloride, respectively. The structures of these complexes were confirmed using ESI-MS, IR and <sup>1</sup>H NMR spectra. The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands. The structure of the <strong>CuT4</strong> complex [systematic name: dichlorido{1,1′-[(3-fluorophenyl)methylene]bis[3-(3-fluorophenyl)imidazo[1,5-<em>a</em>]pyridine]-κ<sup>2</sup><em>N</em>,<em>N</em>′}copper(II), [CuCl<sub>2</sub>(C<sub>33</sub>H<sub>21</sub>F<sub>3</sub>N<sub>4</sub>)], was confirmed by single-crystal X-ray diffraction. The Cu<sup>II</sup> atom adopts a distorted tetrahedral coordination environment with an N<sub>2</sub>Cl<sub>2</sub> coordination set. The predominant features of the crystal packing are C—H⋯F, C—H⋯π and C—F⋯π interactions. Biological evaluations demonstrated that both complexes exhibit enhanced anticancer activity compared to the free ligand, with IC<sub>50</sub> values ranging between 18.93 and 67.06 µ<em>M</em>. Notably, the Cu<sup>II</sup> complex displays excellent inhibitory activity against the MCF7 breast cancer cell line (IC<sub>50</sub> = 27.99 µ<em>M</em>), approximately twice as effective as cisplatin. Conversely, the <strong>ZnT4</strong> complex shows greater efficacy against Hep-G2 and A549 lung cancer cell lines, with IC<sub>50</sub> values between 18.93 and 24.83 µ<em>M</em>. The results suggest that Cu<sup>II</sup> and Zn<sup>II</sup> complexes of <strong>T4</strong> show potential as cancer treatment agents.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 47-52"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701767/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Imane Maimoune , Benson M. Kariuki , Abderrazzak El Moutaouakil Ala Allah , Intissar Nchioua , Abdulsalam Alsubari , Joel T. Mague , Abdelkader Zarrouk , Youssef Ramli
{"title":"Crystal structure and Hirshfeld surface analysis of N-(4-nitrophenyl)-2-(piperidin-1-yl)acetamide (lidocaine analogue)","authors":"Imane Maimoune , Benson M. Kariuki , Abderrazzak El Moutaouakil Ala Allah , Intissar Nchioua , Abdulsalam Alsubari , Joel T. Mague , Abdelkader Zarrouk , Youssef Ramli","doi":"10.1107/S205698902401185X","DOIUrl":"10.1107/S205698902401185X","url":null,"abstract":"<div><div>The substituents on the phenyl ring are rotated slightly out of the mean plane of the ring while the piperidine moiety is nearly perpendicular to that plane. In the crystal, C—H⋯O hydrogen bonds form chains of molecules extending along the <em>c</em>-axis direction, which are linked by C=O⋯π(ring) interactions. A Hirshfeld surface analysis showed the majority of intermolecular interactions to be H⋯H contacts while O⋯H/H⋯O contacts are the second most numerous.</div></div><div><div>In the title molecule, C<sub>13</sub>H<sub>17</sub>N<sub>3</sub>O<sub>3</sub>, the substituents on the phenyl ring are rotated slightly out of the mean plane of the ring but the piperidine moiety is nearly perpendicular to that plane. In the crystal, C—H⋯O hydrogen bonds form chains of molecules extending along the <em>c</em>-axis direction, which are linked by C=O⋯π(ring) interactions. A Hirshfeld surface analysis showed the majority of intermolecular interactions to be H⋯H contacts while O⋯H/H⋯O contacts are the second most numerous.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 69-73"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701775/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis and crystal structure of anti-10-(4-cyanophenyl)-10,11,22,23-tetrahydro-9H,21H-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-a:5,6-a′]diindole dichloromethane monosolvate","authors":"Koji Kubono , Keita Tani , Yukiyasu Kashiwagi","doi":"10.1107/S2056989024011782","DOIUrl":"10.1107/S2056989024011782","url":null,"abstract":"<div><div>The title compound consists of one <em>anti</em>-4-(1<sup>9</sup><em>H</em>,5<sup>9</sup><em>H</em>-3-aza-1,5(3,9)-dicarbazolacyclooctaphane-3-yl)benzonitrile (host molecule) and one dichloromethane solvate molecule. The host molecule adopts an <em>anti</em> configuration, in which two carbazole rings are partially overlapped, forming an intramolecular π–π interaction. In the crystal, the molecules are cross-linked <em>via</em> intermolecular host–host and host–guest C—H⋯π interactions, forming a three-dimensional network.</div></div><div><div>The asymmetric unit of the title compound is composed of one host molecule, <em>anti</em>-4-(1<sup>9</sup><em>H</em>,5<sup>9</sup><em>H</em>-3-aza-1,5(3,9)-dicarbazolacyclooctaphane-3-yl)benzonitrile and one dichloromethane solvate molecule, C<sub>36</sub>H<sub>28</sub>N<sub>4</sub>·CH<sub>2</sub>Cl<sub>2</sub>. The host molecule possesses a planar chirality but crystallizes as a racemate in the space group <em>P</em>2<sub>1</sub>/<em>c</em>. It adopts an <em>anti</em>-configuration, in which two carbazole rings are partially overlapped with a parallel orientation. The two carbazole ring systems are slightly bent, and the C atoms at the 3- and 1-positions show the largest deviations from the mean planes. The dihedral angle between two carbazole rings is 9.42 (3)°, forming an intramolecular parallel π–π interaction [<em>Cg</em>⋯<em>Cg</em> = 3.2755 (9) Å]. In the crystal, the molecules are linked <em>via</em> host–host and host–guest C—H⋯π interactions, forming chain structures along the <em>a</em>-axis direction. The molecules are linked into a ribbon structure along the <em>c-</em>axis direction by further C—H⋯π interactions. As a result, The molecules are cross-linked by C—H⋯π interactions into a three-dimensional network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 20-23"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701771/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}