Pub Date : 2025-10-01DOI: 10.1107/S2414314625008673
Ilyes Oubaha , Arindam Saha , Garry S. Hanan , Mihaela Cibian
The extended structure of the title compound features strong N—H⋯N hydrogen bonds forming infinite C(4) chains propagating along the c-axis direction.
The title compound, C16H18N2, is a non-symmetrically N,N′-disubstituted acetamidine having a phenyl and a bulky 2,6-dimethylphenyl as substituents on the two N atoms of the N—C—N linkage. It crystallizes in an E-syn configuration and its amidine C—N bonds present distinct amine [1.366 (1) Å] and imine [1.288 (1) Å] bond lengths. In the extended structure, strong N—H⋯N hydrogen bonds link the molecules into infinite C(4) chains propagating along the c-axis direction; weak C—H⋯π interactions are also present in the crystal packing.
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标题化合物C16H18N2是一种非对称N，N'-二取代乙酰脒，在N- c -N键的两个N原子上有一个苯基和一个庞大的2,6-二甲基苯基作为取代基。它以E-syn构型结晶，其氨基C-N键具有不同的胺[1.366 (1)Å]和亚胺[1.288 (1)Å]键长。在扩展结构中，强N- h⋯N氢键将分子连接成沿C轴方向传播的无限C(4)链；弱的C-H⋯π相互作用也存在于晶体填料中。
{"title":"N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide","authors":"Ilyes Oubaha , Arindam Saha , Garry S. Hanan , Mihaela Cibian","doi":"10.1107/S2414314625008673","DOIUrl":"10.1107/S2414314625008673","url":null,"abstract":"<div><div>The extended structure of the title compound features strong N—H⋯N hydrogen bonds forming infinite <em>C</em>(4) chains propagating along the <em>c</em>-axis direction.</div></div><div><div>The title compound, C<sub>16</sub>H<sub>18</sub>N<sub>2</sub>, is a non-symmetrically <em>N</em>,<em>N</em>′-disubstituted acetamidine having a phenyl and a bulky 2,6-dimethylphenyl as substituents on the two N atoms of the N—C—N linkage. It crystallizes in an <em>E</em>-<em>syn</em> configuration and its amidine C—N bonds present distinct amine [1.366 (1) Å] and imine [1.288 (1) Å] bond lengths. In the extended structure, strong N—H⋯N hydrogen bonds link the molecules into infinite <em>C</em>(4) chains propagating along the <em>c</em>-axis direction; weak C—H⋯π interactions are also present in the crystal packing.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (324KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497804","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 : 2025-10-01DOI: 10.1107/S2414314625009435
Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer
The title compound, C24H19NO2S, was prepared by propargylation of the sulfonamide. The tolyl group points to the planar tolane unit. In the extended structure, two intermolecular hydrogen bridges connect the molecules to form chains.
The title compound, C24H19NO2S, was prepared by propargylation of the sulfonamide. The tolyl group points to the planar tolane unit. In the extended structure, two intermolecular hydrogen bridges connect the molecules to form chains.
{"title":"4-Methyl-N-[2-(2-phenylethynyl)phenyl]-N-(prop-2-yn-1-yl)benzene-1-sulfonamide","authors":"Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625009435","DOIUrl":"10.1107/S2414314625009435","url":null,"abstract":"<div><div>The title compound, C<sub>24</sub>H<sub>19</sub>NO<sub>2</sub>S, was prepared by propargylation of the sulfonamide. The tolyl group points to the planar tolane unit. In the extended structure, two intermolecular hydrogen bridges connect the molecules to form chains.</div></div><div><div>The title compound, C<sub>24</sub>H<sub>19</sub>NO<sub>2</sub>S, was prepared by propargylation of the sulfonamide. The tolyl group points to the planar tolane unit. In the extended structure, two intermolecular hydrogen bridges connect the molecules to form chains.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (268KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497914","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 : 2025-10-01DOI: 10.1107/S2414314625009137
Fatjonë Krasniqi , Gašper Tavčar , Evgeny Goreshnik , Emil Popovski , Ahmed Jashari
In the title compound, the six-membered ring is disordered over two half-chair orientations. In the crystal, infinite [001] chains linked by N—H⋯N hydrogen bonds occur.
In the title compound, C7H10N2S, the six-membered ring is disordered over two half-chair orientations. In the crystal, infinite [001] chains linked by N—H⋯N hydrogen bonds occur.
{"title":"4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine","authors":"Fatjonë Krasniqi , Gašper Tavčar , Evgeny Goreshnik , Emil Popovski , Ahmed Jashari","doi":"10.1107/S2414314625009137","DOIUrl":"10.1107/S2414314625009137","url":null,"abstract":"<div><div>In the title compound, the six-membered ring is disordered over two half-chair orientations. In the crystal, infinite [001] chains linked by N—H⋯N hydrogen bonds occur.</div></div><div><div>In the title compound, C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>S, the six-membered ring is disordered over two half-chair orientations. In the crystal, infinite [001] chains linked by N—H⋯N hydrogen bonds occur.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (274KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497919","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 : 2025-10-01DOI: 10.1107/S2414314625009150
Masaki Yamamura , Seira Ikuma , Tatsuya Nabeshima
The title acridine derivative, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.
The title acridine derivative, C23H21NO2, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In the crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.
{"title":"4,4′-(Acridine-2,7-diyl)bis(2-methylbut-3-yn-2-ol)","authors":"Masaki Yamamura , Seira Ikuma , Tatsuya Nabeshima","doi":"10.1107/S2414314625009150","DOIUrl":"10.1107/S2414314625009150","url":null,"abstract":"<div><div>The title acridine derivative, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.</div></div><div><div>The title acridine derivative, C<sub>23</sub>H<sub>21</sub>NO<sub>2</sub>, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In the crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (177KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497930","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 : 2025-10-01DOI: 10.1107/S2414314625009253
Sizwe J. Zamisa , Adesola A. Adeleke , Orpah Zinyemba , Bernard Omondi
The compound is a neutral discrete complex where the silver(I) center is coordinated by three phosphorus atoms from three distinct PTA ligands and one carbon atom from the nitrile ion, resulting in a distorted tetrahedral geometry around the Ag centre.
The title compound, [Ag(CN)(PTA)3]·4H2O, is a water-soluble discrete silver(I) complex where the silver center is coordinated by three phosphorus atoms from distinct 1,3,5-triaza-7-phosphaadamantane (PTA, C6H12N3P) ligands and one carbon atom from a cyanide ion, forming a distorted tetrahedral geometry. The asymmetric unit consisting of a [AgCN(PTA)3/2)] unit and two water molecules. The Ag—P bond distances range from 2.4696 (4) to 2.4728 (6) Å, and the Ag—C bond distance is 2.168 (2) Å, while the bond angles around the silver center vary between 107.402 (13) and 111.07 (3)°, confirming its distorted tetrahedral coordination environment. Intermolecular O—H⋯N and O—H⋯O hydrogen bonds in the crystal packing of the title compound generate a two-dimensional supramolecular architecture with a corrugated sheet-like topology that extends along the crystallographic bc plane.
{"title":"Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate","authors":"Sizwe J. Zamisa , Adesola A. Adeleke , Orpah Zinyemba , Bernard Omondi","doi":"10.1107/S2414314625009253","DOIUrl":"10.1107/S2414314625009253","url":null,"abstract":"<div><div>The compound is a neutral discrete complex where the silver(I) center is coordinated by three phosphorus atoms from three distinct PTA ligands and one carbon atom from the nitrile ion, resulting in a distorted tetrahedral geometry around the Ag centre.</div></div><div><div>The title compound, [Ag(CN)(PTA)<sub>3</sub>]·4H<sub>2</sub>O, is a water-soluble discrete silver(I) complex where the silver center is coordinated by three phosphorus atoms from distinct 1,3,5-triaza-7-phosphaadamantane (PTA, C<sub>6</sub>H<sub>12</sub>N<sub>3</sub>P) ligands and one carbon atom from a cyanide ion, forming a distorted tetrahedral geometry. The asymmetric unit consisting of a [AgCN(PTA)<sub>3/2</sub>)] unit and two water molecules. The Ag—P bond distances range from 2.4696 (4) to 2.4728 (6) Å, and the Ag—C bond distance is 2.168 (2) Å, while the bond angles around the silver center vary between 107.402 (13) and 111.07 (3)°, confirming its distorted tetrahedral coordination environment. Intermolecular O—H⋯N and O—H⋯O hydrogen bonds in the crystal packing of the title compound generate a two-dimensional supramolecular architecture with a corrugated sheet-like topology that extends along the crystallographic <em>bc</em> plane.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (546KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497950","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 : 2025-10-01DOI: 10.1107/S2414314625008545
Lea Simon , Heiner Detert , Dieter Schollmeyer
Both six-membered rings in the title bicyclo[3.3.1] system, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the b-axis direction form the crystal.
Both six-membered rings in the title bicyclo[3.3.1] system, C8H13BrO2, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the b-axis direction form the crystal.
{"title":"(1R*,2R*,5R*,6S*)-6-Bromo-9-oxabicyclo[3.3.1]nonan-2-ol","authors":"Lea Simon , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625008545","DOIUrl":"10.1107/S2414314625008545","url":null,"abstract":"<div><div>Both six-membered rings in the title bicyclo[3.3.1] system, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the <em>b</em>-axis direction form the crystal.</div></div><div><div>Both six-membered rings in the title bicyclo[3.3.1] system, C<sub>8</sub>H<sub>13</sub>BrO<sub>2</sub>, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the <em>b</em>-axis direction form the crystal.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (252KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497824","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 : 2025-10-01DOI: 10.1107/S2414314625008491
Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan
The packing of the title solvate features hetero-halogen⋯halogen (Cl⋯F), and chalcogen (S⋯O) bonding, as well as non-standard offset π–π stacking.
In the title solvate, C16H11ClFN3OS2·C2H6OS, the C=N bond adopts a Z-configuration facilitating the formation of an intramolecular N—H⋯O hydrogen bond to the carbonyl O atom in an S(6) loop. The dimethylsulfoxide solvent molecule accepts a strong discrete N—H⋯O hydrogen bond from the γ-lactam grouping. In the extended structure, Car—H⋯S hydrogen bonds and quasi-Type I/II Cl⋯F halogen⋯halogen bonds are observed, while adjacent dimethyl sulfoxide molecules form S⋯O chalcogen-bonded chains.
{"title":"2-Fluorobenzyl (Z)-2-(5-chloro-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate","authors":"Aidan P. McKay , David B. Cordes , Mohd Abdul Fatah Abdul Manan","doi":"10.1107/S2414314625008491","DOIUrl":"10.1107/S2414314625008491","url":null,"abstract":"<div><div>The packing of the title solvate features hetero-halogen⋯halogen (Cl⋯F), and chalcogen (S⋯O) bonding, as well as non-standard offset π–π stacking.</div></div><div><div>In the title solvate, C<sub>16</sub>H<sub>11</sub>ClFN<sub>3</sub>OS<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>OS, the C=N bond adopts a <em>Z</em>-configuration facilitating the formation of an intramolecular N—H⋯O hydrogen bond to the carbonyl O atom in an <em>S</em>(6) loop. The dimethylsulfoxide solvent molecule accepts a strong discrete N—H⋯O hydrogen bond from the γ-lactam grouping. In the extended structure, C<sub>ar</sub>—H⋯S hydrogen bonds and quasi-Type I/II Cl⋯F halogen⋯halogen bonds are observed, while adjacent dimethyl sulfoxide molecules form S⋯O chalcogen-bonded chains.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (198KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497906","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 : 2025-10-01DOI: 10.1107/S2414314625008934
Sindhu V. Bai , Patrick F. Mensah , Guoqiang Li , Frank R. Fronczek , Rao M. Uppu
The title compound crystallizes in orthorhombic space group Pnma with both cations and anions lying on a mirror plane in the crystal. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å.
The title compound, C6H7ClNO+·Cl−, crystallizes in orthorhombic space group Pnma with both cations and anions lying on a mirror plane in the crystal. The C—Cl distance is 1.7289 (6) Å, the C—N distance is 1.4590 (8) Å, and the C—O distance is 1.3617 (8) Å. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å. The NH3+ substituent donates three intermolecular hydrogen bonds to chloride ions having N⋯Cl distances in the range 3.1514 (6)–3.3019 (2) Å, and the OH group donates an intermolecular hydrogen bond to chloride with O⋯Cl distance 3.0671 (6) Å. The chloro substituent and OH group do not accept hydrogen bonds from NH or OH.
{"title":"2-Chloro-4-hydroxyanilinium chloride","authors":"Sindhu V. Bai , Patrick F. Mensah , Guoqiang Li , Frank R. Fronczek , Rao M. Uppu","doi":"10.1107/S2414314625008934","DOIUrl":"10.1107/S2414314625008934","url":null,"abstract":"<div><div>The title compound crystallizes in orthorhombic space group <em>Pnma</em> with both cations and anions lying on a mirror plane in the crystal. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å.</div></div><div><div>The title compound, C<sub>6</sub>H<sub>7</sub>ClNO<sup>+</sup>·Cl<sup>−</sup>, crystallizes in orthorhombic space group <em>Pnma</em> with both cations and anions lying on a mirror plane in the crystal. The C—Cl distance is 1.7289 (6) Å, the C—N distance is 1.4590 (8) Å, and the C—O distance is 1.3617 (8) Å. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å. The NH<sub>3</sub><sup>+</sup> substituent donates three intermolecular hydrogen bonds to chloride ions having N⋯Cl distances in the range 3.1514 (6)–3.3019 (2) Å, and the OH group donates an intermolecular hydrogen bond to chloride with O⋯Cl distance 3.0671 (6) Å. The chloro substituent and OH group do not accept hydrogen bonds from NH or OH.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (260KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497873","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 : 2025-10-01DOI: 10.1107/S2414314625008685
Manjula Devi Baskaran , Shanthini Jayaraman , Madhukar Hemamalini , Mark R. J. Elsegood , Venkatachalam Rajakannan , Savaridasson Jose Kavitha
The title hydrated salt, a new monoclinic polymorph, crystallizes in space group P21/c. The components pack in sheets in the ab plane and these sheets are hydrogen bonded to their neighbours, generating a three-dimensional network.
The title hydrated salt, C8H11N32+·2Cl−·H2O, is a monoclinic polymorph of the previously reported triclinic form. The compound crystallizes in space group P21/c with Z′ = 1. The crystal structure features N—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds and aromatic π–π stacking interactions, forming a three-dimensional network.
{"title":"Monoclinic polymorph of 2-azaniumylmethyl-1H-benzimidazol-3-ium dichloride monohydrate","authors":"Manjula Devi Baskaran , Shanthini Jayaraman , Madhukar Hemamalini , Mark R. J. Elsegood , Venkatachalam Rajakannan , Savaridasson Jose Kavitha","doi":"10.1107/S2414314625008685","DOIUrl":"10.1107/S2414314625008685","url":null,"abstract":"<div><div>The title hydrated salt, a new monoclinic polymorph, crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em>. The components pack in sheets in the <em>ab</em> plane and these sheets are hydrogen bonded to their neighbours, generating a three-dimensional network.</div></div><div><div>The title hydrated salt, C<sub>8</sub>H<sub>11</sub>N<sub>3</sub><sup>2+</sup>·2Cl<sup>−</sup>·H<sub>2</sub>O, is a monoclinic polymorph of the previously reported triclinic form. The compound crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em>′ = 1. The crystal structure features N—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds and aromatic π–π stacking interactions, forming a three-dimensional network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (195KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497872","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 : 2025-10-01DOI: 10.1107/S241431462500937X
A. J. N’Gouan , H. Bazié , S. D. Goulizan Bi , A. Djandé , R. Kakou-Yao , C. Lecomte
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 84.6 (9)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and π–π interactions are also observed.
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 62.20 (7)°. The coumarin moiety is planar as usual, with a maximum deviation from the least-squares plane of 0.081 (2) Å. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and the cohesion of the crystal is also supported by π–π interactions with a centroid–centroid distance of 3.9342 (8) Å. A Hirshfeld surface analysis revealed that 44.6% of the intermolecular interactions are from H⋯H contacts, 28.2% are from ⋯O/O⋯H contacts and 16.3% are from H⋯C/C⋯H.
{"title":"2-Oxo-2H-chromen-7-yl pentanoate","authors":"A. J. N’Gouan , H. Bazié , S. D. Goulizan Bi , A. Djandé , R. Kakou-Yao , C. Lecomte","doi":"10.1107/S241431462500937X","DOIUrl":"10.1107/S241431462500937X","url":null,"abstract":"<div><div>In the title compound, C<sub>14</sub>H<sub>14</sub>O<sub>4</sub>, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 84.6 (9)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an <em>R</em><sub>2</sub><sup>2</sup>(8) graph-set motif, and π–π interactions are also observed.</div></div><div><div>In the title compound, C<sub>14</sub>H<sub>14</sub>O<sub>4</sub>, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 62.20 (7)°. The coumarin moiety is planar as usual, with a maximum deviation from the least-squares plane of 0.081 (2) Å. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an <em>R</em><sub>2</sub><sup>2</sup>(8) graph-set motif, and the cohesion of the crystal is also supported by π–π interactions with a centroid–centroid distance of 3.9342 (8) Å. A Hirshfeld surface analysis revealed that 44.6% of the intermolecular interactions are from H⋯H contacts, 28.2% are from ⋯O/O⋯H contacts and 16.3% are from H⋯C/C⋯H.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (171KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145497881","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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