Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Synthesis, structures and Hirshfeld surface analyses of 2-hy­droxy-N′-methyl­acetohydrazide and 2-hy­droxy-N-methyl­acetohydrazide","authors":"Oleksandr V. Vashchenko ,&nbsp;Dmytro M. Khomenko ,&nbsp;Viktoriya V. Dyakonenko ,&nbsp;Rostyslav D. Lampeka","doi":"10.1107/S2056989024009526","DOIUrl":"10.1107/S2056989024009526","url":null,"abstract":"<div><div>The crystal structures of 2-hy­droxy-<em>N′</em>-methyl­acetohydrazide and 2-hy­droxy-<em>N</em>-methyl­acetohydrazide are reported and discussed.</div></div><div><div>The structures of the title compounds 2-hy­droxy-<em>N</em>′-methyl­acetohydrazide, <strong>1</strong>, and 2-hy­droxy-<em>N</em>-methyl­acetohydrazide, <strong>2</strong>, both C₃H₈N₂O₂, as regioisomers differ in the position of the methyl group relative to the N atoms in 2-hy­droxy-acetohydrazide. In the structure of <strong>1</strong>, the 2-hy­droxy-acetohydrazide core [OH—C—C(=O)—NH—NH] is almost planar and the methyl group is rotated relative to this plane. As opposed to <strong>1</strong>, in the structure of <strong>2</strong> all non-hydrogen atoms lie in the same plane. The hydroxyl and carbonyl groups in structures <strong>1</strong> and <strong>2</strong> are in <em>trans</em> and <em>cis</em> positions, respectively. The methyl amino group and carbonyl group are in the <em>cis</em> position relative to the C—N bond in structure <strong>1</strong>, while the amino group and carbonyl group are in the <em>trans</em> position relative to the C—N bond in stucture <strong>2.</strong> In the crystal, mol­ecules of <strong>1</strong> are linked by N—H⋯O and O—H⋯N inter­molecular hydrogen bonds, forming layers parallel to the <em>ab</em> crystallographic plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 55.3%. The contribution of the H⋯O/O⋯H inter­action is somewhat smaller, amounting to 30.8%. In the crystal, as a result of the inter­molecular O—H⋯O hydrogen bonds, mol­ecules of <strong>2</strong> form dimers, which are linked by N—H⋯O hydrogen bonds and a three-dimensional supra­molecular network The major contributors to the Hirshfeld surface are H⋯H (58.5%) and H⋯O/O⋯H contacts (31.7%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1170-1174"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660486/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875902","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 sodium (ethane-1,2-di­yl)bis­[(3-meth­oxy­prop­yl)phosphinodi­thiol­ate] octa­hydrate","authors":"Bryan P. Nell ,&nbsp;David R. Tyler ,&nbsp;Lev N. Zakharov ,&nbsp;Dean H. Johnston","doi":"10.1107/S2056989024009642","DOIUrl":"10.1107/S2056989024009642","url":null,"abstract":"<div><div>In the title compound, the dianionic [CH₃O(CH₂)₃P(=S)(S—)CH₂CH₂P(=S)(S—)(CH₂)₃OCH₃]²⁻ ligand fragments are joined by a dicationic [Na₂(H₂O)₈]²⁺ cluster that includes the oxygen of the meth­oxy­propyl unit of the ligand to form infinite chains.</div></div><div><div>The title compound, <em>catena</em>-poly[[tri­aqua­sodium]-di-μ-aqua-[tri­aqua­sodium]-μ-(ethane-1,2-di­yl)bis­[(3-meth­oxy­prop­yl)phosphinodi­thiol­ato]], [Na₂(C₁₀H₂₂O₂P₂S₄)(H₂O)₈]_<em>n</em>, crystallizes in the triclinic space group <em>P</em>1. The dianionic [CH₃O(CH₂)₃P(=S)(S—)CH₂CH₂P(=S)(S—)(CH₂)₃OCH₃]²⁻ ligand fragments are joined by a dicationic [Na₂(H₂O)₈]²⁺ cluster that includes the oxygen of the meth­oxy­propyl unit of the ligand to form infinite chains.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1138-1141"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660479/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875882","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 a hydrogen-bonded 2:1 co-crystal of 4-nitro­phenol and 4,4′-bi­pyridine","authors":"Angela Gotingco ,&nbsp;Merary Villanueva Contreras ,&nbsp;Jeanette A. Wolfarth ,&nbsp;S. Chantal E. Stieber ,&nbsp;Zoe Y. Marr","doi":"10.1107/S205698902400971X","DOIUrl":"10.1107/S205698902400971X","url":null,"abstract":"<div><div>4-Nitro­phenol and 4,4′-bi­pyridine crystallized together in a 2:1 ratio and in the space group <em>P</em>2₁/<em>n</em>. There is a hydrogen-bonding inter­action between the nitro­gen atoms on the 4,4′-bi­pyridine mol­ecule and the hydrogen atom on the hydroxyl group on the 4-nitro­phenol resulting in trimolecular units.</div></div><div><div>In the title compound, C₁₀H₈N₂·2C₆H₅NO₃, 4-nitro­phenol and 4,4′-bi­pyridine crystallized together in a 2:1 ratio in the space group <em>P</em>2₁/<em>n</em>. There is a hydrogen-bonding inter­action between the nitro­gen atoms on the 4,4′-bi­pyridine mol­ecule and the hydrogen atom on the hydroxyl group on the 4-nitro­phenol, resulting in trimolecular units. This structure is a polymorph of a previously reported structure [Nayak &amp; Pedireddi (2016<span><span>#</span></span>). <em>Cryst. Growth Des.</em><strong>16</strong>, 5966–5975], which differs mainly due to a twist in the 4,4′-bi­pyridine mol­ecule.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1135-1137"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660489/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875780","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 (nitrato-κ2O,O′)(1,4,7,10-tetra­aza­cyclo­dodecane-κ4N)nickel(II) nitrate","authors":"Joseph Reibenspies ,&nbsp;Nadia Small ,&nbsp;Nattamai Bhuvanesh ,&nbsp;Gina Chiarella ,&nbsp;Vivian Salazar ,&nbsp;Bréayshia Pery ,&nbsp;Rukiyah Smith ,&nbsp;Deja Toole ,&nbsp;Shamika Hewage ,&nbsp;Harschica Fernando ,&nbsp;Eric Reinheimer","doi":"10.1107/S2056989024009496","DOIUrl":"10.1107/S2056989024009496","url":null,"abstract":"<div><div>The crystal structure of [(1,4,7,10-tetra­aza­cyclo­dodeca­ne)(nitrate)]nickel(II) nitrate, at room temperature, has monoclinic (<em>P</em>2₁/<em>n</em>) symmetry. The structure displays inter­molecular hydrogen bonding.</div></div><div><div>The crystal structure of the title compound, [Ni(C₈H₂₀N₄)(NO₃)]NO₃, at room temperature, has monoclinic (<em>P</em>2₁/<em>n</em>) symmetry. The structure displays inter­molecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site. The 1,4,7,10-tetra­aza­cyclo­dodecane (cyclen) backbone has the [4,8] configuration, with three nitro­gen-bound H atoms directed above the plane of the nitro­gen atoms towards the offset nickel atom with the fourth nitro­gen-bound hydrogen directed below from the plane of the nitro­gen atoms. The nitrate anion O atoms are seen to hydrogen bond to the H atoms bound to the N atoms of the ligand.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1157-1160"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660466/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875808","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 the salt 2-iodo­ethyl­ammonium iodide – a possible side product upon synthesis of hybrid perovskites","authors":"Hanna R. Petrosova ,&nbsp;Dina D. Naumova ,&nbsp;Irina A. Golenya ,&nbsp;Ildiko Buta ,&nbsp;Il’ya A. Gural’skiy","doi":"10.1107/S205698902401034X","DOIUrl":"10.1107/S205698902401034X","url":null,"abstract":"<div><div>The organic 2-iodo­ethyl­ammonium cation forms N—H⋯I hydrogen bonds with iodide anions, forming supra­molecular layers.</div></div><div><div>The title organic–inorganic hybrid salt, C₂H₇IN⁺·I⁻, is isotypic with its bromine analog, C₂H₇BrN⁺·Br⁻ [Semenikhin <em>et al.</em> (2024<span><span>#</span></span>). <em>Acta Cryst.</em> E<strong>80</strong>, 738–741]. Its asymmetric unit consists of one 2-iodo­ethyl­ammonium cation and one iodide anion. The NH₃⁺ group of the organic cation forms weak hydrogen bonds with four neighboring iodide anions, leading to the formation of supra­molecular layers propagating parallel to the <em>bc</em> plane. Hirshfeld surface analysis reveals that the most important contribution to the crystal packing is from N—H⋯I inter­actions (63.8%). The crystal under investigation was twinned by a 180° rotation around [001].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1226-1229"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660464/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875814","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 analyses, crystal voids, inter­molecular inter­action energies and energy frameworks of 3-benzyl-1-(3-bromoprop­yl)-5,5-di­phenyl­imidazolidine-2,4-dione","authors":"Houda Lamssane ,&nbsp;Amal Haoudi ,&nbsp;Badr Eddine Kartah ,&nbsp;Ahmed Mazzah ,&nbsp;Joel T. Mague ,&nbsp;Tuncer Hökelek ,&nbsp;Youssef Kandri Rodi ,&nbsp;Nada Kheira Sebbar","doi":"10.1107/S2056989024009228","DOIUrl":"10.1107/S2056989024009228","url":null,"abstract":"<div><div>The title mol­ecule adopts a cup-shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form helical chains of mol­ecules extending along the <em>b</em>-axis direction, which are linked by additional weak C—H⋯π(ring) inter­actions across inversion centres.</div></div><div><div>The title mol­ecule, C₂₅H₂₃BrN₂O₂, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form helical chains of mol­ecules extending along the <em>b</em>-axis direction that are linked by additional weak C—H⋯π(ring) inter­actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br (12.8%) and O⋯H/H⋯O (12.4%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 ų and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1118-1124"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660471/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875797","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":"Mercury(II) halide complex of cis-[(tBuNH)(Se)P(μ-NtBu)2P(Se)(NHtBu)]","authors":"Troy Selby-Karney ,&nbsp;Kalpana Sampath ,&nbsp;Kuppuswamy Arumugam ,&nbsp;Chandru P. Chandrasekaran","doi":"10.1107/S205698902400937X","DOIUrl":"10.1107/S205698902400937X","url":null,"abstract":"<div><div>The crystal structure of a mercury(II) halide complex containing bis­(<em>tert-</em>butyl­amido)­cyclo­diphosphazane ligand with an unusual chelation mode is reported. The mol­ecular structure features weak N—H⋯O inter­actions that propagate and link the mol­ecules into a three-dimensional structure.</div></div><div><div>The mercury(II) halide complex [1,3-di-<em>tert</em>-butyl-2,4-bis­(<em>tert</em>-butyl­amino)-1,3,2λ⁵,4λ⁵-di­aza­diphosphetidine-2,4-diselone-κ²<em>Se</em>,<em>Se</em>′]di­iodido­mercury(II)<em>N</em>,<em>N</em>-di­methyl­formamide monosolvate, [HgI₂(C₁₆H₃₈N₄P₂Se₂)]·C₃H₇NO or (<strong>1</strong>)HgI₂, <strong>2</strong>, containing <em>cis</em>-[(^<em>t</em>BuNH)(Se)P(μ-N^<em>t</em>Bu)₂P(Se)(NH^<em>t</em>Bu)] (<strong>1</strong>) was synthesized and structurally characterized. The crystal structure of <strong>2</strong> confirms the chelation of chalcogen donors to HgI₂ with a natural bite angle of 112.95 (2)°. The coordination geometry around mercury is distorted tetra­hedral as indicated by the τ₄ geometry index parameter (τ₄ = 0.90). In the mercury complex, the exocyclic <em>tert</em>-butyl­amido substituents are arranged in an (<em>endo, endo</em>) fashion, whereas in the free ligand (<strong>1</strong>), the exocyclic substituents are arranged in an (<em>exo, endo</em>) pattern. Compound <strong>2</strong> displays non-classical N—H⋯O hydrogen-bonding inter­actions with the solvent <em>N</em>,<em>N</em>-di­methyl­formamide. These inter­actions may introduce geometrical distortion and deviation from an ideal geometry. An isostructural HgBr₂ analogue containing <em>cis</em>-[(^<em>t</em>BuNH)(S)P(μ-N^<em>t</em>Bu)₂P(S)(NH^<em>t</em>Bu)] was also synthesized and structurally characterized, CIF data for the compound being presented as supporting information.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1142-1145"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660463/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875860","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":"Structural multiplicity in a solvated hydrate of the anti­retroviral protease inhibitor Lopinavir","authors":"Tebogo M. L. Mokoto ,&nbsp;Andreas Lemmerer ,&nbsp;Yasien Sayed ,&nbsp;Mark G. Smith","doi":"10.1107/S2056989024004158","DOIUrl":"10.1107/S2056989024004158","url":null,"abstract":"<div><div>The multi-component solvated Lopinavir crystal was prepared using evaporative methods. The crystal structure is unusual in that the unit cell contains 18 mol­ecules. The stoichiometric ratio of this crystal is eight Lopinavir mol­ecules, three ethane-1,2-diol mol­ecules and seven water mol­ecules.</div></div><div><div>Lopinavir is a potent protease inhibitor that is used as a first-line pharmaceutical drug for the treatment of HIV. The multi-component solvated Lopinavir crystal, systematic name (2<em>S</em>)-<em>N</em>-[(2<em>S</em>,4<em>S</em>,5<em>S</em>)-5-[2-(2,6-di­methyl­phen­oxy)acetamido]-4-hy­droxy-1,6-di­phenyl­hexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide–ethane-1,2-diol–water (8/3/7) 8C₃₇H₄₈N₄O₅·3C₂H₆O₂·7H₂O, was prepared using evaporative methods. The crystalline material obtained from this experimental synthesis was characterized and elucidated by single-crystal X-ray diffraction (SC-XRD). The crystal structure is unusual in that the unit cell contains 18 mol­ecules. The stoichiometric ratio of this crystal is eight Lopinavir mol­ecules [8(C₃₇H₄₈N₄O₅)], three ethane-1,2-diol mol­ecules [3(C₂H₆O₂)] and seven water mol­ecules [7(H₂O)]. The crystal packing features both bi- and trifurcated hydrogen bonds between atoms.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1206-1209"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660481/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875868","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 properties of μ-tetra­thio­anti­monato-bis­[(cyclam)zinc(II)] perchlorate 0.8-hydrate","authors":"Christian Näther ,&nbsp;Henning Lühmann ,&nbsp;Wolfgang Bensch","doi":"10.1107/S2056989024009356","DOIUrl":"10.1107/S2056989024009356","url":null,"abstract":"<div><div>In the title compound, the [SbS₄]^3– anions bridge two Zn(cyclam)²⁺ cations into [Zn₂(cyclam)₂SbS₄]⁺ cations, which are charged-balanced by perchlorate anions. The components are linked by N—H⋯O, N—H⋯S and O—H⋯S hydrogen bonds into a three-dimensional network.</div></div><div><div>The reaction of Zn(ClO₄)₂·6H₂O with Na₃SbS₄·9H₂O in a water/aceto­nitrile mixture leads to the formation of the title compound, (μ-tetra­thio­anti­monato-κ²<em>S</em>:<em>S</em>′)bis­[(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴<em>N</em>)zinc(II)] perchlorate 0.8-hydrate, [Zn₂(SbS₄)(C₁₀H₂₄N₄)₂]ClO₄·0.8H₂O or [(Zn-cyclam)₂(SbS₄)]⁺[ClO₄]⁻·0.8H₂O. The asymmetric unit consists of two crystallographically independent [SbS₄]^3– anions, two independent perchlorate anions and two independent water mol­ecules as well as four crystallographically independent Zn(cyclam)²⁺ cations that are located in general positions. Both perchlorate anions and one cyclam ligand are disordered and were refined with a split mode using restraints. The water mol­ecules are partially occupied. Two Zn(cyclam)²⁺ cations are linked <em>via</em> the [SbS₄]^3– anions into [Zn₂(cyclam)₂SbS₄]⁺ cations that are charged-balanced by the [ClO₄]⁻ anions. The water mol­ecules of crystallization are hydrogen bonded to the [SbS₄]^3– anions. The cations, anions and water mol­ecules are linked by N—H⋯O, N—H⋯S and O—H⋯S hydrogen bonds into a three-dimensional network. Powder X-ray diffraction proves that a pure sample had been obtained that was additionally investigated for its spectroscopic properties.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1151-1156"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660490/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875898","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 N,N′,N′′-tri­cyclo­prop­ylbenzene-1,3,5-tricarboxamide","authors":"Manuel Stapf ,&nbsp;Venugopal Rao Miyyapuram ,&nbsp;Wilhelm Seichter ,&nbsp;Monika Mazik","doi":"10.1107/S2056989024009800","DOIUrl":"10.1107/S2056989024009800","url":null,"abstract":"<div><div>In the crystal structure, the mol­ecules are connected by N—H⋯O hydrogen bonds to create two-dimensional supra­molecular networks extending parallel to the crystallographic <em>ab</em> plane.</div></div><div><div>The title compound, C₁₈H₂₁N₃O₃, was prepared from 1,3,5-benzene­tricarbonyl trichloride and cyclo­propyl­amine. Its crystal structure was solved in the monoclinic space group <em>P</em>2₁/<em>c</em>. In the crystal, the three amide groups of the mol­ecule are inclined at angles of 26.5 (1), 36.9 (1) and 37.8 (1)° with respect to the plane of the benzene ring. The mol­ecules are linked by N—H⋯O hydrogen bonds, forming two-dimensional supra­molecular aggregates that extend parallel to the crystallographic <em>ab</em> plane and are further connected by C—H⋯O contacts. As a result of the supra­molecular inter­actions, a propeller-like conformation of the title mol­ecule can be observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1194-1197"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660470/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875778","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}