Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structures of seven gold(III) complexes of the form LAuX3 (L = substituted pyridine, X = Cl or Br)","authors":"Cindy Döring , Peter G. Jones","doi":"10.1107/S2056989024007266","DOIUrl":"10.1107/S2056989024007266","url":null,"abstract":"<div><p>The structures of seven complexes of general formula <em>L</em>Au<em>X</em><sub>3</sub> (<em>L</em> = methyl­pyridines or di­methyl­pyridines, <em>X</em> = Cl or Br) are presented. In the crystal packing, a frequent feature is the offset-stacked and approximately rectangular dimeric moiety (Au—<em>X</em>)<sub>2</sub>, linked by Au⋯<em>X</em> contacts.</p></div><div><p>The structures of seven gold(III) halide derivatives of general formula <em>L</em>Au<em>X</em><sub>3</sub> (<em>L</em> = methyl­pyridines or di­methyl­pyridines, <em>X</em> = Cl or Br) are presented: tri­chlorido­(2-methyl­pyridine)­gold(III), [AuCl<sub>3</sub>(C<sub>6</sub>H<sub>7</sub>N)], <strong>1</strong> (as two polymorphs <strong>1a</strong> and <strong>1b</strong>); tri­bromido­(2-methyl­pyridine)­gold(III), [AuBr<sub>3</sub>(C<sub>6</sub>H<sub>7</sub>N)], <strong>2</strong>; tri­bromido­(3-methyl­pyridine)­gold(III), [AuBr<sub>3</sub>(C<sub>6</sub>H<sub>7</sub>N)], <strong>3</strong>; tri­bromido­(2,4-di­meth­yl­pyridine)­gold(III), [AuBr<sub>3</sub>(C<sub>7</sub>H<sub>9</sub>N)], <strong>4</strong>; tri­chlorido­(3,5-di­methylpyridine)­gold(III), [AuCl<sub>3</sub>(C<sub>7</sub>H<sub>9</sub>N)], <strong>5</strong>; tri­bromido­(3,5-di­methyl­pyridine)­gold(III), [AuBr<sub>3</sub>(C<sub>7</sub>H<sub>9</sub>N)], <strong>6</strong>, and tri­chlorido­(2,6-di­methyl­pyridine)­gold(III), [AuCl<sub>3</sub>(C<sub>7</sub>H<sub>9</sub>N)], <strong>7</strong>. Additionally, the structure of <strong>8</strong>, the 1:1 adduct of <strong>2</strong> and <strong>6</strong>, [AuBr<sub>3</sub>(C<sub>6</sub>H<sub>7</sub>N)]·[AuBr<sub>3</sub>(C<sub>7</sub>H<sub>9</sub>N)], is included. All the structures crystallize solvent-free, and all have <em>Z</em>′ = 1 except for <strong>5</strong> and <strong>7</strong>, which display crystallographic twofold rotation symmetry, and <strong>4</strong>, which has <em>Z</em>′ = 2. <strong>1a</strong> and <strong>2</strong> are isotypic. The coordination geometry at the gold(III) atoms is, as expected, square-planar. Four of the crystals (<strong>1a</strong>, <strong>1b</strong>, <strong>2</strong> and <strong>8</strong>) were non-merohedral twins, and these structures were refined using the ‘HKLF 5’ method. The largest inter­planar angles between the pyridine ring and the coordination plane are observed for those structures with a 2-methyl substituent of the pyridine ring. The Au—N bonds are consistently longer <em>trans</em> to Br (average 2.059 Å) than <em>trans</em> to Cl (average 2.036 Å). In the crystal packing, a frequent feature is the offset-stacked and approximately rectangular dimeric moiety (Au—<em>X</em>)<sub>2</sub>, with anti­parallel Au—<em>X</em> bonds linked by Au⋯<em>X</em> contacts at the vacant positions axial to the coordination plane. The dimers are connected by further secondary inter­actions (Au⋯<em>X</em> or <em>X</em>⋯<em>X</em> contacts, ‘weak’ C—H⋯<em>X</em> hydrogen bonds) to form chain, double chain (‘ladder’) or laye","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 894-909"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299753/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141896454","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 and Hirshfeld surface analysis of [1-(4-bromo­phen­yl)-1H-1,2,3-triazol-4-yl]methyl 2-(4-nitro­phen­oxy)acetate","authors":"Muminjon Hakimov ,&nbsp;Shakhnoza Khozhimatova ,&nbsp;Ilkhomjon Ortikov ,&nbsp;Ibragimdjan Abdugafurov ,&nbsp;Akmaljon Tojiboev","doi":"10.1107/S2056989024007436","DOIUrl":"10.1107/S2056989024007436","url":null,"abstract":"<div><p>The title mol­ecule has a twisted conformation and is connected with its neighbours by C—H⋯O and C—H⋯N hydrogen bonds, π–π and Br–π inter­actions.</p></div><div><p>The title compound, C₁₇H₁₃BrN₄O₅, was synthesized by a Cu₂Br₂-catalysed Meldal–Sharpless reaction between 4-nitro­phen­oxy­acetic acid propargyl ether and <em>para</em>-bromo­phenyl­azide, and characterized by X-ray structure determination and ¹H NMR spectroscopy. The mol­ecules, with a near-perpendicular orientation of the bromo­phenyl-triazole and nitro­phen­oxy­acetate fragments, are connected into a three-dimensional network by inter­molecular C—H⋯O and C—H⋯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π–π and Br–π inter­actions.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 910-912"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299749/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141896455","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 determination and Hirshfeld surface analysis of N-acetyl-N-3-meth­oxy­phenyl and N-(2,5-di­meth­oxy­phen­yl)-N-phenyl­sulfonyl derivatives of N-[1-(phenyl­sulfon­yl)-1H-indol-2-yl]methanamine","authors":"S. Madhan ,&nbsp;M. NizamMohideen ,&nbsp;Vinayagam Pavunkumar ,&nbsp;Arasambattu K. MohanaKrishnan","doi":"10.1107/S2056989024006649","DOIUrl":"10.1107/S2056989024006649","url":null,"abstract":"<div><p>The crystal structures of two 1<em>H</em>-indole derivatives are described and the inter­molecular contacts in the crystals are assessed and analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.</p></div><div><p>Two new [1-(phenyl­sulfon­yl)-1<em>H</em>-indol-2-yl]methanamine derivatives, namely, <em>N</em>-(3-meth­oxy­phen­yl)-<em>N</em>-{[1-(phenyl­sulfon­yl)-1<em>H</em>-indol-2-yl]meth­yl}acetamide, C₂₄H₂₂N₂O₄S, (<strong>I</strong>), and <em>N</em>-(2,5-di­meth­oxy­phen­yl)-<em>N</em>-{[1-(phenyl­sulfon­yl)-1<em>H</em>-indol-2-yl]meth­yl}benzene­sulfonamide, C₂₉H₂₆N₂O₆S₂, (<strong>II</strong>), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C—H⋯O bonding [C⋯O = 3.312 (4)–3.788 (8) Å], with the structure of <strong>II</strong> exhibiting a larger number, but weaker bonds of this type. Slipped π–π inter­actions of anti­parallel indole systems are specific for <strong>I</strong>, whereas the structure of <strong>II</strong> delivers two kinds of C—H⋯π inter­actions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although <strong>II</strong> manifests a larger fraction of the O⋯H/H⋯O contacts (25.8 <em>versus</em> 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 845-851"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141663587","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 the 1:1 co-crystal 4-(di­methylamino)­pyridin-1-ium 8-hy­droxy­quinoline-5-sulfonate–N,N-di­methyl­pyridin-4-amine","authors":"Mami Isobe ,&nbsp;Yukiyasu Kashiwagi ,&nbsp;Koji Kubono","doi":"10.1107/S205698902400642X","DOIUrl":"10.1107/S205698902400642X","url":null,"abstract":"<div><p>The asymmetric unit of the title compound consists of two independent ion pairs of 4-(di­methyl­amino)­pyridin-1-ium quinolin-8-ol-5-sulfonate (HDMAP⁺·HqSA⁻) and neutral <em>N</em>,<em>N</em>-di­methyl­pyridin-4-amine (DMAP), forming a 1:1:1 cation:anion:neutral mol­ecule co-crystal. The compound has a layered structure, including cation layers of HDMAP⁺ with DMAP and anion layers of HqSA⁻ in the crystal. The cation and anion layers are linked by inter­molecular C—H⋯O hydrogen bonds and C—H⋯<em>π</em> inter­actions.</p></div><div><p>The asymmetric unit of the title compound is composed of two independent ion pairs of 4-(di­methyl­amino)­pyridin-1-ium 8-hy­droxy­quinoline-5-sulfonate (HDMAP⁺·HqSA⁻, C₇H₁₁N₂⁺·C₉H₆NO₄S⁻) and neutral <em>N</em>,<em>N</em>-di­methyl­pyridin-4-amine mol­ecules (DMAP, C₇H₁₀N₂), co-crystallized as a 1:1:1 HDMAP⁺:HqSA⁻:DMAP adduct in the monoclinic system, space group <em>Pc</em>. The compound has a layered structure, including cation layers of HDMAP⁺ with DMAP and anion layers of HqSA⁻ in the crystal. In the cation layer, there are inter­molecular N—H⋯N hydrogen bonds between the protonated HDMAP⁺ mol­ecule and the neutral DMAP mol­ecule. In the anion layer, each HqSA⁻ is surrounded by other six HqSA⁻, where the planar network structure is formed by inter­molecular O—H⋯O and C—H⋯O hydrogen bonds. The cation and anion layers are linked by inter­molecular C—H⋯O hydrogen bonds and C—H⋯<em>π</em> inter­actions.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 840-844"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141665240","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 polymeric bis­(3-amino-1H-pyrazole)­cadmium diiodide","authors":"Iryna S. Kuzevanova ,&nbsp;Oleksandr S. Vynohradov ,&nbsp;Vadim A. Pavlenko ,&nbsp;Sergey O. Malinkin ,&nbsp;Sergiu Shova ,&nbsp;Igor O. Fritsky ,&nbsp;Maksym Seredyuk","doi":"10.1107/S2056989024006418","DOIUrl":"10.1107/S2056989024006418","url":null,"abstract":"<div><p>The title compound, {[Cd(3-apz₂)]I₂}_n consists of a Cd²⁺ cation, iodine anions balancing the charge and bridging 3-amino­pyrazole (3-apz) mol­ecules. The Cd²⁺ cations are coordinated by two iodine anions and two apz ligands, generating <em>trans</em>-CdN₄I₂ octa­hedra, and are linked into chains by pairs of the bridging ligand. In the crystal structure, the apz ligands and iodide anions of neighboring chains are linked through inter­chain hydrogen bonding into a two-dimensional supra­molecular network.</p></div><div><p>The reaction of cadmium iodide with 3-amino­pyrazole (3-apz) in ethano­lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, <em>catena</em>-poly[[di­iodido­cadmium(II)]-bis­(μ-3-amino-1<em>H</em>-pyrazole)-κ²<em>N</em>²:<em>N</em>³;κ²<em>N</em>³:<em>N</em>²], [CdI₂(C₃H₅N₃)₂]_n or [CdI₂(3-apz)₂]_n. Its asymmetric unit consists of a half of a Cd²⁺ cation, an iodide anion and a 3-apz mol­ecule. The Cd²⁺ cations are coordinated by two iodide anions and two 3-apz ligands, generating <em>trans</em>-CdN₄I₂ octa­hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand mol­ecules and iodide anions of neighboring chains are linked through inter­chain hydrogen bonds into a di-periodic network. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative qu­anti­tative contributions of the weak inter­molecular contacts.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 816-819"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141676477","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, mol­ecular and crystal structure of [(NH2)2CSSC(NH2)2]2[RuBr6]Br2·3H2O","authors":"Olga V. Rudnitskaya ,&nbsp;Milena R. Komarovskikh ,&nbsp;Maria G. Pekarskaya ,&nbsp;Daniil S. Pshenichnyy ,&nbsp;Mehmet Akkurt ,&nbsp;Ali N. Khalilov ,&nbsp;Ajaya Bhattarai ,&nbsp;Ibrahim G. Mamedov","doi":"10.1107/S2056989024006832","DOIUrl":"10.1107/S2056989024006832","url":null,"abstract":"<div><p>The [RuBr₆]²⁻ anionic complex has an octa­hedral structure. The Ru—Br distances fall in the range 2.4779 (4)–2.4890 (4) Å. The S—S and C—S distances are 2.0282 (12) and 1.783 (2) Å, respectively. The H₂O mol­ecules, Br⁻ ions, and NH₂ groups of the cation are linked by hydrogen bonds.</p></div><div><p>The title compound, bis­[di­thio­bis­(formamidinium)] hexa­bromido­ruthenium dibromide trihydrate, [(NH₂)₂CSSC(NH₂)₂]₂[RuBr₆]Br₂·3H₂O, crystallizes in the ortho­rhom­bic system, space group <em>Cmcm</em>, <em>Z</em> = 4. The [RuBr₆]²⁻ anionic complex has an octa­hedral structure. The Ru—Br distances fall in the range 2.4779 (4)–2.4890 (4) Å. The S—S and C—S distances are 2.0282 (12) and 1.783 (2) Å, respectively. The H₂O mol­ecules, Br⁻ ions, and NH₂ groups of the cation are linked by hydrogen bonds. The conformation of the cation is consolidated by intra­molecular O—H⋯Br, O—H⋯O, N—H⋯Br and N—H⋯O hydrogen bonds. The [(NH₂)₂CSSC(NH₂)₂]²⁺ cations form a hydrogen-bonded system involving the Br ⁻ ions and the water mol­ecules. Two Br ⁻ anions form four hydrogen bonds, each with the NH₂ groups of two cations, thus linking the cations into a ring. The rings are connected by water mol­ecules, forming N—H⋯O—H⋯Br hydrogen bonds.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 886-889"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299746/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141896456","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":"A 1:1 flavone cocrystal with cyclic trimeric perfluoro-o-phenyl­enemercury","authors":"Egor M. Novikov ,&nbsp;Raúl Castañeda ,&nbsp;Marina S. Fonari ,&nbsp;Tatiana V. Timofeeva ,&nbsp;G. Diaz de Delgado (Editor)","doi":"10.1107/S2056989024005346","DOIUrl":"10.1107/S2056989024005346","url":null,"abstract":"<div><p>In the title compound, mol­ecules are connected by Hg⋯O inter­actions. The 1:1 complexes pack in zigzag chains where they stack <em>via</em> two alternating stacking patterns, TPPM(cyclic trimeric perfluoro-<em>o</em>-phenyl­enemercury)–TPPM, and FLA(flavone)–FLA. The shortened F⋯F, CH⋯F and CH⋯π contacts consolidate the crystal structure.</p></div><div><p>The title compound, systematic name tris­(μ₂-perfluoro-<em>o</em>-phenyl­ene)(μ₂-3-phenyl-4<em>H</em>-chromen-4-one)-<em>triangulo</em>-trimercury, [Hg₃(C₆F₄)₃(C₁₅H₁₀O₂)], crystallizes in the monoclinic <em>P</em>2₁/<em>n</em> space group with one flavone (FLA) and one cyclic trimeric perfluoro-<em>o</em>-phenyl­enemercury (TPPM) mol­ecule per asymmetric unit. The FLA mol­ecule is located on one face of the TPPM acceptor and is linked in an asymmetric coordination of its carbonyl oxygen atom with two Hg centers of the TPPM macrocycle. The angular-shaped complexes pack in zigzag chains where they stack <em>via</em> two alternating TPPM–TPPM and FLA–FLA stacking patterns. The distance between the mean planes of the neighboring TPPM macrocycles in the stack is 3.445 (2) Å, and that between the benzo-γ-pyrone moieties of FLA is 3.328 (2) Å. The neighboring stacks are inter­digitated through the shortened F⋯F, CH⋯F and CH⋯π contacts, forming a dense crystal structure.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 7","pages":"Pages 717-720"},"PeriodicalIF":0.5,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141341982","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":"A monoclinic polymorph of chloro­thia­zide","authors":"Rowan K. H. Brydson ,&nbsp;Alan R. Kennedy ,&nbsp;F. Di Salvo (Editor)","doi":"10.1107/S2056989024006078","DOIUrl":"10.1107/S2056989024006078","url":null,"abstract":"<div><p>Accessible from basic aqueous solutions, a new monoclinic polymorph of the diuretic chloro­thia­zide is described.</p></div><div><p>A new polymorph of the diuretic chloro­thia­zide, 6-chloro-1,1-dioxo-2<em>H</em>-1,2,4-benzo­thia­zine-7-sulfonamide, C₇H₆ClN₃O₄S₂, is described. Crystallized from basic aqueous solution, this monoclinic polymorph is found to be less thermodynamically favoured than the known triclinic polymorph and to feature only N—H⋯O type inter­molecular hydrogen bonds as opposed to the N—H⋯O and N—H⋯N type hydrogen bonds found in the <em>P</em>1 form.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 7","pages":"Pages 806-810"},"PeriodicalIF":0.5,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223696/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141554014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of dimeth­yl(phen­yl)phosphine sulfide","authors":"Robin Risken ,&nbsp;Yasin Mehmet Kuzu ,&nbsp;Annika Schmidt ,&nbsp;Carsten Strohmann ,&nbsp;W. T. A. Harrison (Editor)","doi":"10.1107/S2056989024005668","DOIUrl":"10.1107/S2056989024005668","url":null,"abstract":"<div><p>The title compound, C₈H₁₁PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H⋯H, S⋯H/H⋯S and C⋯H/H⋯C contacts.</p></div><div><p>The title compound, C₈H₁₁PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H⋯H (58.1%), S⋯H/H⋯S (13.4%) and C⋯H/H⋯C contacts (11.7%).</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 7","pages":"Pages 755-758"},"PeriodicalIF":0.5,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223698/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141554020","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 determination and analyses of Hirshfeld surface, crystal voids, inter­molecular inter­action energies and energy frameworks of 1-benzyl-4-(methyl­sulfan­yl)-3a,7a-di­hydro-1H-pyrazolo­[3,4-d]pyrimidine","authors":"Nour El Hoda Mustaphi ,&nbsp;Amina Chlouchi ,&nbsp;Mohamed El Hafi ,&nbsp;Joel T. Mague ,&nbsp;Tuncer Hökelek ,&nbsp;Hanae El Monfalouti ,&nbsp;Amal Haoudi ,&nbsp;Ahmed Mazzah ,&nbsp;M. Weil (Editor)","doi":"10.1107/S2056989024005954","DOIUrl":"10.1107/S2056989024005954","url":null,"abstract":"<div><p>In the title mol­ecule, the pyrazolo­pyrimidine moiety is planar with the methyl­sulfanyl substituent lying essentially in the same plane, whereas the benzyl group is rotated well out of this plane giving the mol­ecule an approximate <em>L</em> shape.</p></div><div><p>The pyrazolo­pyrimidine moiety in the title mol­ecule, C₁₃H₁₂N₄S, is planar with the methyl­sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol­ecule an approximate <em>L</em> shape. In the crystal, C—H⋯π(ring) inter­actions and C—H⋯S hydrogen bonds form tubes extending along the <em>a</em> axis. Furthermore, there are π–π inter­actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 ų and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 7","pages":"Pages 783-788"},"PeriodicalIF":0.5,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223713/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141554021","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}