Pub Date : 2025-06-01DOI: 10.1107/S2414314625004237
Ping Liao , Yanping Wang , Li Zhong , Jinwei Yuan , Liangru Yang
The title methylene-bridged bis-N-heterocyclic carbene (NHC) palladium complex exhibits a distorted square-planar geometry around the palladium center, with the six-membered chelate ring adopting a boat conformation.
The structure of the title solvated bis-N-heterocyclic carbene palladium(II) complex, [PdI2(C19H32N4O2)2·C2H6O, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the six-membered chelate ring adopting a boat conformation. One disordered ethanol solvent molecule was co-crystallized. There are intermolecular O—H⋯O hydrogen bonds in the structure. The chiral centers of the precursor imidazolium salt was preserved during the metalation process.
{"title":"(S,S)-Diiodido{3,3′-methylenebis[1-(1-hydroxy-4-methylpentan-2-yl)imidazol-2-ylene]}palladium(II) ethanol monosolvate","authors":"Ping Liao , Yanping Wang , Li Zhong , Jinwei Yuan , Liangru Yang","doi":"10.1107/S2414314625004237","DOIUrl":"10.1107/S2414314625004237","url":null,"abstract":"<div><div>The title methylene-bridged bis-<em>N</em>-heterocyclic carbene (NHC) palladium complex exhibits a distorted square-planar geometry around the palladium center, with the six-membered chelate ring adopting a boat conformation.</div></div><div><div>The structure of the title solvated bis-<em>N</em>-heterocyclic carbene palladium(II) complex, [PdI<sub>2</sub>(C<sub>19</sub>H<sub>32</sub>N<sub>4</sub>O<sub>2</sub>)<sub>2</sub>·C<sub>2</sub>H<sub>6</sub>O, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the six-membered chelate ring adopting a boat conformation. One disordered ethanol solvent molecule was co-crystallized. There are intermolecular O—H⋯O hydrogen bonds in the structure. The chiral centers of the precursor imidazolium salt was preserved during the metalation process.<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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593347","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 : 2025-06-01DOI: 10.1107/S2414314625005176
Fumika Sueyoshi , Ken Sakai
In the redox-active title compound, a 2,2-bipyridine derivative tethered to two N-methylpyridinium moieties as electron reservoirs. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF6]− anion and a CH3CN molecule. The crystal structure features hydrogen-bonding and π–π interactions.
The new redox-active title compound, C24H22N6O22+·2PF6−·2C2H3N, a 2,2-bipyridine derivative tethered to two N-methylpyridinium moieties as electron reservoirs, was synthesized and structurally characterized by 1H NMR spectroscopy and single-crystal X-ray diffractometry. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF6]− anion and a CH3CN molecule. The cation is completed by inversion symmetry. The crystal structure features hydrogen-bonding and π–π interactions.
{"title":"4,4′-{[(2,2′-Bipyridine)-5,5′-dicarbonyl]bis(azanediyl)}bis(1-methylpyridin-1-ium) bis[hexafluoridophosphate(V)] acetonitrile disolvate","authors":"Fumika Sueyoshi , Ken Sakai","doi":"10.1107/S2414314625005176","DOIUrl":"10.1107/S2414314625005176","url":null,"abstract":"<div><div>In the redox-active title compound, a 2,2-bipyridine derivative tethered to two <em>N</em>-methylpyridinium moieties as electron reservoirs. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF<sub>6</sub>]<sup>−</sup> anion and a CH<sub>3</sub>CN molecule. The crystal structure features hydrogen-bonding and π–π interactions.</div></div><div><div>The new redox-active title compound, C<sub>24</sub>H<sub>22</sub>N<sub>6</sub>O<sub>2</sub><sup>2+</sup>·2PF<sub>6</sub><sup>−</sup>·2C<sub>2</sub>H<sub>3</sub>N, a 2,2-bipyridine derivative tethered to two <em>N</em>-methylpyridinium moieties as electron reservoirs, was synthesized and structurally characterized by <sup>1</sup>H NMR spectroscopy and single-crystal X-ray diffractometry. The asymmetric unit comprises one half of the divalent bpy cation together with a [PF<sub>6</sub>]<sup>−</sup> anion and a CH<sub>3</sub>CN molecule. The cation is completed by inversion symmetry. The crystal structure features hydrogen-bonding and π–π interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (203KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593356","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 : 2025-06-01DOI: 10.1107/S2414314625005693
José Manuel Bravo-Arredondo , Sylvain Bernès , Karen Mejía , Bertin Anzaldo , Erick Ramírez , David Moro
The title neodymium salt includes anions and cations linked by N—H⋯O hydrogen bonds to form zigzag chains extending along [001] in the crystal.
The title complex, (C4H7N2)[Nd(C8H4F3O2S)4], is a salt formed via the acid–base reaction between 2-thenoyltrifluoroacetone (HTTA) and 2-methylimidazole (MeIm) in presence of neodymium(III) trifluoromethanesulfonate. The resulting compound features [Nd(TTA)4]− anions with the central rare-earth metal cation placed on a twofold rotation axis, and [MeImH]+ cations, disordered over an inversion centre. Cations and anions are linked through N—H⋯O hydrogen bonds to form zigzag chains running along [001].
{"title":"2-Methylimidazolium tetrakis(2-thenoyltrifluoroacetonato-κ2O,O′)neodymium(III)","authors":"José Manuel Bravo-Arredondo , Sylvain Bernès , Karen Mejía , Bertin Anzaldo , Erick Ramírez , David Moro","doi":"10.1107/S2414314625005693","DOIUrl":"10.1107/S2414314625005693","url":null,"abstract":"<div><div>The title neodymium salt includes anions and cations linked by N—H⋯O hydrogen bonds to form zigzag chains extending along [001] in the crystal.</div></div><div><div>The title complex, (C<sub>4</sub>H<sub>7</sub>N<sub>2</sub>)[Nd(C<sub>8</sub>H<sub>4</sub>F<sub>3</sub>O<sub>2</sub>S)<sub>4</sub>], is a salt formed <em>via</em> the acid–base reaction between 2-thenoyltrifluoroacetone (HTTA) and 2-methylimidazole (MeIm) in presence of neodymium(III) trifluoromethanesulfonate. The resulting compound features [Nd(TTA)<sub>4</sub>]<sup>−</sup> anions with the central rare-earth metal cation placed on a twofold rotation axis, and [MeImH]<sup>+</sup> cations, disordered over an inversion centre. Cations and anions are linked through N—H⋯O hydrogen bonds to form zigzag chains running along [001].<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (360KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593354","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 : 2025-06-01DOI: 10.1107/S2414314625004705
Rao M. Uppu , Frank R. Fronczek
In the title compound, C10H12N2O4, the four substituents lie out of the phenyl plane by varying degrees. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.
In the title compound, C10H12N2O4, the four substituents lie out of the phenyl plane by varying degrees. The methyl C atom lies 0.019 (3) Å out of plane, while the methoxy O and C atoms lie 0.067 (2) and 0.042 (3) Å out of plane, respectively, with the C—C—O—C torsion angle being 3.3 (2)°. The plane of the nitro group is twisted out of the phenyl plane, forming a dihedral angle of 12.03 (9)° with it. The acetamide substituent is twisted considerably more out of the phenyl plane, forming a dihedral angle of 47.24 (6)° with it. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.
{"title":"N-(4-Methoxy-2-methyl-5-nitrophenyl)acetamide","authors":"Rao M. Uppu , Frank R. Fronczek","doi":"10.1107/S2414314625004705","DOIUrl":"10.1107/S2414314625004705","url":null,"abstract":"<div><div>In the title compound, C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>, the four substituents lie out of the phenyl plane by varying degrees. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.</div></div><div><div>In the title compound, C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>, the four substituents lie out of the phenyl plane by varying degrees. The methyl C atom lies 0.019 (3) Å out of plane, while the methoxy O and C atoms lie 0.067 (2) and 0.042 (3) Å out of plane, respectively, with the C—C—O—C torsion angle being 3.3 (2)°. The plane of the nitro group is twisted out of the phenyl plane, forming a dihedral angle of 12.03 (9)° with it. The acetamide substituent is twisted considerably more out of the phenyl plane, forming a dihedral angle of 47.24 (6)° with it. In the extended structure, the acetamide NH group donates a hydrogen bond to an acetamide carbonyl O atom, thereby forming chains propagating in the [010] direction.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (273KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The crystal structure of the title diaquabis(lipoato-κ2O,O′)manganese(II) complex reveals a distorted octahedral geometry around the MnII centre. The supramolecular framework is consolidated by O—H⋯O and C—H⋯S hydrogen bonds.
The manganese(II) coordination compound, [Mn(C8H13S2O2)2(H2O)2], with two bidentate α-lipoate ligands and two coordinating water molecules, has been structurally characterized. The cantral MnII atom lies on a crystallographic twofold rotation axis and adopts a distorted octahedral coordination environment, with carboxylate groups chelating the metal in a κ2O,O′-binding mode. One of the sulfur atoms within the 1,2-dithiolane ring exhibits positional disorder over two sites, with refined occupancies of 0.92 and 0.08. The complex is isostructural with previously reported ZnII and CdII analogues, both of which also display positional disorder in the 1,2-dithiolane ring. The molecules are linked via intermolecular O—H⋯O and C—H⋯S hydrogen bonds into a di-periodic supramolecular framework parallel to (100).
{"title":"Diaquabis(dl-α-lipoato-κ2O,O′)manganese(II)","authors":"Farkhod Raxmatovich Jumabaev , Avez Tuymuradovich Sharipov , Vazirakhon Khasanxoja kizi Mannopova , Odil Irgashevich Choriyev , Jamshid Mengnorovich Ashurov","doi":"10.1107/S2414314625005656","DOIUrl":"10.1107/S2414314625005656","url":null,"abstract":"<div><div>The crystal structure of the title diaquabis(lipoato-κ<sup>2</sup><em>O</em>,<em>O</em>′)manganese(II) complex reveals a distorted octahedral geometry around the Mn<sup>II</sup> centre. The supramolecular framework is consolidated by O—H⋯O and C—H⋯S hydrogen bonds.</div></div><div><div>The manganese(II) coordination compound, [Mn(C<sub>8</sub>H<sub>13</sub>S<sub>2</sub>O<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], with two bidentate α-lipoate ligands and two coordinating water molecules, has been structurally characterized. The cantral Mn<sup>II</sup> atom lies on a crystallographic twofold rotation axis and adopts a distorted octahedral coordination environment, with carboxylate groups chelating the metal in a κ<sup>2</sup><em>O</em>,<em>O</em>′-binding mode. One of the sulfur atoms within the 1,2-dithiolane ring exhibits positional disorder over two sites, with refined occupancies of 0.92 and 0.08. The complex is isostructural with previously reported Zn<sup>II</sup> and Cd<sup>II</sup> analogues, both of which also display positional disorder in the 1,2-dithiolane ring. The molecules are linked <em>via</em> intermolecular O—H⋯O and C—H⋯S hydrogen bonds into a di-periodic supramolecular framework parallel to (100).<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (192KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593358","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 : 2025-06-01DOI: 10.1107/S2414314625005644
Marilyn Naeem , Andrew R. Chadeayne , James A. Golen , David R. Manke
The solid-state structure of the hydrofumarate salt of the synthetic psychedelic 4-hydroxy-N,N-diisopropyltryptamine (4-HO-DiPT) is reported.
The solid-state structure of the title salt, C16H25N2O+·C4H3O4− {systematic name: [2-(4-hydroxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)azanium (2E)-3-carboxyprop-2-enoate}, is reported. In the extended structure, the hydrofumarate anions form linear chains propagating in the [100] direction through O—H⋯O hydrogen bonds that combine with the tryptammonium cations to generate a three-dimensional network linked by O—H⋯O and N—H⋯O hydrogen bonds.
{"title":"4-Hydroxy-N,N-diisopropyltryptammonium hydrofumarate","authors":"Marilyn Naeem , Andrew R. Chadeayne , James A. Golen , David R. Manke","doi":"10.1107/S2414314625005644","DOIUrl":"10.1107/S2414314625005644","url":null,"abstract":"<div><div>The solid-state structure of the hydrofumarate salt of the synthetic psychedelic 4-hydroxy-<em>N</em>,<em>N</em>-diisopropyltryptamine (4-HO-DiPT) is reported.</div></div><div><div>The solid-state structure of the title salt, C<sub>16</sub>H<sub>25</sub>N<sub>2</sub>O<sup>+</sup>·C<sub>4</sub>H<sub>3</sub>O<sub>4</sub><sup>−</sup> {systematic name: [2-(4-hydroxy-1<em>H</em>-indol-3-yl)ethyl]bis(propan-2-yl)azanium (2<em>E</em>)-3-carboxyprop-2-enoate}, is reported. In the extended structure, the hydrofumarate anions form linear chains propagating in the [100] direction through O—H⋯O hydrogen bonds that combine with the tryptammonium cations to generate a three-dimensional network linked by O—H⋯O and N—H⋯O hydrogen bonds.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (224KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593357","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 : 2025-06-01DOI: 10.1107/S2414314625005085
Stefan Müller , Anke Spannenberg , Helfried Neumann , Robert Franke , Matthias Beller
The solvated title compound, [Pd(C5H5NO2)(C28H38N2O2P2)]·0.5C7H8, consists of a palladium(0) atom coordinated by a chelating α,α′-bis[(tert-butyl)(6-methoxypyridin-2-yl)phosphino]-o-xylene ligand and an η2-coordinating N-methylmaleinimide molecule.
The solvated title compound, [Pd(C5H5NO2)(C28H38N2O2P2)]·0.5C7H8, consists of a palladium(0) atom coordinated by a chelating α,α′-bis[(tert-butyl)(6-methoxypyridin-2-yl)phosphino]o-xylene ligand and an η2-coordinating N-methylmaleinimide molecule to generate a 16 electron complex in which the metal atom has a pseudo-square-planar coordination environment. The co-crystallized toluene solvent molecule is disordered about an inversion centre by symmetry. Weak C—H⋯O and C—H⋯N hydrogen bonds connect the components in the extended structure.
{"title":"{α,α′-Bis[(tert-butyl)(6-methoxypyridin-2-yl)phosphino]-o-xylene}(η2-N-methylmaleinimide)palladium(0) toluene hemisolvate","authors":"Stefan Müller , Anke Spannenberg , Helfried Neumann , Robert Franke , Matthias Beller","doi":"10.1107/S2414314625005085","DOIUrl":"10.1107/S2414314625005085","url":null,"abstract":"<div><div>The solvated title compound, [Pd(C<sub>5</sub>H<sub>5</sub>NO<sub>2</sub>)(C<sub>28</sub>H<sub>38</sub>N<sub>2</sub>O<sub>2</sub>P<sub>2</sub>)]·0.5C<sub>7</sub>H<sub>8</sub>, consists of a palladium(0) atom coordinated by a chelating α,α′-bis[(<em>tert</em>-butyl)(6-methoxypyridin-2-yl)phosphino]-<em>o</em>-xylene ligand and an η<sup>2</sup>-coordinating <em>N</em>-methylmaleinimide molecule.</div></div><div><div>The solvated title compound, [Pd(C<sub>5</sub>H<sub>5</sub>NO<sub>2</sub>)(C<sub>28</sub>H<sub>38</sub>N<sub>2</sub>O<sub>2</sub>P<sub>2</sub>)]·0.5C<sub>7</sub>H<sub>8</sub>, consists of a palladium(0) atom coordinated by a chelating α,α′-bis[(<em>tert</em>-butyl)(6-methoxypyridin-2-yl)phosphino]<em>o</em>-xylene ligand and an η<sup>2</sup>-coordinating <em>N</em>-methylmaleinimide molecule to generate a 16 electron complex in which the metal atom has a pseudo-square-planar coordination environment. The co-crystallized toluene solvent molecule is disordered about an inversion centre by symmetry. Weak C—H⋯O and C—H⋯N hydrogen bonds connect the components in the extended structure.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (240KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593349","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 : 2025-06-01DOI: 10.1107/S2414314625004663
Firudin I. Guseinov , Aida I. Samigullina , Tuncer Hökelek , Sahil Z. Hamidov , Jamal Lasri , Khudayar I. Hasanov , Tahir A. Javadzade , Alebel N. Belay
In the title disordered co-crystal, C—H⋯Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing R22(16) ring motifs.
In the title compound, 0.638C23H16BrF3N2·0.362C23H17F3N2, the Br atom has been partially replaced by an H atom by reaction with NaH. In the crystal, pairwise C—H⋯Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing R22(16) ring motifs. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (40.1%), H⋯F/F⋯H (21.4%) and H⋯C/C⋯H (18.9%) interactions.
{"title":"1-[(2-Bromophenyl)diphenylmethyl]-3-(trifluoromethyl)-1H-pyrazole–1-(triphenylmethyl)-3-(trifluoromethyl)-1H-pyrazole (0.638:0.362)","authors":"Firudin I. Guseinov , Aida I. Samigullina , Tuncer Hökelek , Sahil Z. Hamidov , Jamal Lasri , Khudayar I. Hasanov , Tahir A. Javadzade , Alebel N. Belay","doi":"10.1107/S2414314625004663","DOIUrl":"10.1107/S2414314625004663","url":null,"abstract":"<div><div>In the title disordered co-crystal, C—H⋯Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing <em>R</em><sup>2</sup><sub>2</sub>(16) ring motifs.</div></div><div><div>In the title compound, 0.638C<sub>23</sub>H<sub>16</sub>BrF<sub>3</sub>N<sub>2</sub>·0.362C<sub>23</sub>H<sub>17</sub>F<sub>3</sub>N<sub>2</sub>, the Br atom has been partially replaced by an H atom by reaction with NaH. In the crystal, pairwise C—H⋯Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing <em>R</em><sup>2</sup><sub>2</sub>(16) ring motifs. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (40.1%), H⋯F/F⋯H (21.4%) and H⋯C/C⋯H (18.9%) interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (364KB)</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 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144593352","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 : 2025-06-01DOI: 10.1107/S2414314625005425
Murugesan Ponmagaram , Krishnan Saranraj , Karuppiah Muruga Poopathi Raja
In the extended structure of the title compound, molecular pairs are connected via N—H⋯O and C—H⋯O hydrogen bonds, generating inversion dimers characterized by R22(10) graph-set motifs. These dimers further associate through N—H⋯O and C—H⋯O interactions, forming supramolecular layers lying parallel to the (104) crystallographic plane. Aromatic π–π stacking interactions and C—H⋯π contacts contribute to the tri-periodic supramolecular architecture.
In the extended structure of the title compound, C13H17NO4, molecular pairs are connected via N—H⋯O and C—H⋯O hydrogen bonds, generating inversion dimers characterized by R22(10) graph-set motifs. These dimers further associate through N—H⋯O and C—H⋯O interactions, forming supramolecular layers lying parallel to the (104) crystallographic plane. Aromatic π–π stacking interactions and C—H⋯π contacts contribute to the tri-periodic supramolecular architecture.
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Pub Date : 2025-05-01DOI: 10.1107/S2414314625004559
Fang He , Sihui Long
The molecules of the title compound form acid–acid homodimers in the crystal structure.
In the title compound, C15H15NO2, which was prepared using a Buchwald–Hartwig cross-coupling reaction followed by ester hydrolysis, the dihedral angle between the aromatic rings is 42.44 (7)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers.
{"title":"2-Methyl-4-[(4-methylphenyl)amino]benzoic acid","authors":"Fang He , Sihui Long","doi":"10.1107/S2414314625004559","DOIUrl":"10.1107/S2414314625004559","url":null,"abstract":"<div><div>The molecules of the title compound form acid–acid homodimers in the crystal structure.</div></div><div><div>In the title compound, C<sub>15</sub>H<sub>15</sub>NO<sub>2</sub>, which was prepared using a Buchwald–Hartwig cross-coupling reaction followed by ester hydrolysis, the dihedral angle between the aromatic rings is 42.44 (7)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (251KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251681","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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