Pub Date : 2025-06-01Epub Date: 2025-06-20DOI: 10.1107/S2414314625005036
Said Abdelghafour Messalti , Fatima Setifi , Uwe Böhme , Zouaoui Setifi , Mohammad Hadi Al-Douh
The asymmetric unit of the title compound, [Fe(C10H8N2)3][C{C(CN)2}3], contains an iron–bipyridyl unit and one third of two crystallographic independent tris(dicyanomethylidene)methanediide units. In the crystal, hydrogen bonds between cations and anions form complex layers parallel to (001). These are supplemented by hydrogen bonds perpendicular to the former, leading to a three-dimensional network.
The asymmetric unit of the title compound, [Fe(C10H8N2)3][C{C(CN)2}3], contains an iron–bipyridyl unit and one third of two crystallographic independent tris(dicyanomethylidene)methanediide units. As a result of crystallographic site symmetry the ratio of cations to anions is 1:1. The tris(2,2′-bipyridine)iron(II) cation has threefold symmetry. The two crystallographic independent tris(dicyanomethylidene)methanediide ions are disordered over two atomic sites having equal occupancy. The anions have 3 symmetry. In the crystal, hydrogen bonds between cations and anions form complex layers parallel to (001). These are supplemented by hydrogen bonds perpendicular to the former, leading to a three-dimensional network.
{"title":"Tris(2,2′-bipyridine)iron(II) tris(dicyanomethylidene)methanediide","authors":"Said Abdelghafour Messalti , Fatima Setifi , Uwe Böhme , Zouaoui Setifi , Mohammad Hadi Al-Douh","doi":"10.1107/S2414314625005036","DOIUrl":"10.1107/S2414314625005036","url":null,"abstract":"<div><div>The asymmetric unit of the title compound, [Fe(C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>)<sub>3</sub>][C{C(CN)<sub>2</sub>}<sub>3</sub>], contains an iron–bipyridyl unit and one third of two crystallographic independent tris(dicyanomethylidene)methanediide units. In the crystal, hydrogen bonds between cations and anions form complex layers parallel to (001). These are supplemented by hydrogen bonds perpendicular to the former, leading to a three-dimensional network.</div></div><div><div>The asymmetric unit of the title compound, [Fe(C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>)<sub>3</sub>][C{C(CN)<sub>2</sub>}<sub>3</sub>], contains an iron–bipyridyl unit and one third of two crystallographic independent tris(dicyanomethylidene)methanediide units. As a result of crystallographic site symmetry the ratio of cations to anions is 1:1. The tris(2,2′-bipyridine)iron(II) cation has threefold symmetry. The two crystallographic independent tris(dicyanomethylidene)methanediide ions are disordered over two atomic sites having equal occupancy. The anions have 3 symmetry. In the crystal, hydrogen bonds between cations and anions form complex layers parallel to (001). These are supplemented by hydrogen bonds perpendicular to the former, leading to a three-dimensional network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (307KB)</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":"144593360","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 : 2025-06-01Epub Date: 2025-06-27DOI: 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 : 2025-06-01Epub Date: 2025-06-03DOI: 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 : 2025-06-01Epub Date: 2025-06-27DOI: 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 : 2025-06-01Epub Date: 2025-06-12DOI: 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 : 2025-06-01Epub Date: 2025-06-17DOI: 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 : 2025-06-01Epub Date: 2025-06-24DOI: 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.
{"title":"Methyl 3-[(tert-butoxycarbonyl)amino]benzoate","authors":"Murugesan Ponmagaram , Krishnan Saranraj , Karuppiah Muruga Poopathi Raja","doi":"10.1107/S2414314625005425","DOIUrl":"10.1107/S2414314625005425","url":null,"abstract":"<div><div>In the extended structure of the title compound, molecular pairs are connected <em>via</em> N—H⋯O and C—H⋯O hydrogen bonds, generating inversion dimers characterized by <em>R</em><sup>2</sup><sub>2</sub>(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.</div></div><div><div>In the extended structure of the title compound, C<sub>13</sub>H<sub>17</sub>NO<sub>4</sub>, molecular pairs are connected <em>via</em> N—H⋯O and C—H⋯O hydrogen bonds, generating inversion dimers characterized by <em>R</em><sup>2</sup><sub>2</sub>(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.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (182KB)</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":"144593359","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 : 2025-05-01Epub Date: 2025-05-30DOI: 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}
Pub Date : 2025-05-01Epub Date: 2025-05-13DOI: 10.1107/S2414314625004158
Marcel Sonneck , Anke Spannenberg , Sebastian Wohlrab , Tim Peppel
The title compound consists of a para-substituted bromophenyl core and an unsaturated carbonyl side chain.
The title compound, C10H9BrO, consists of a para-substituted bromophenyl core and an unsaturated carbonyl side chain. The angle between the plane through the carbon atoms of the aryl ring and the plane through the carbon atoms of the unsaturated side chain is 29.12 (16)°. The cohesion in the crystal is ensured by π–π stacking and C—H⋯O interactions.
{"title":"(E)-1-(4-Bromophenyl)but-2-en-1-one","authors":"Marcel Sonneck , Anke Spannenberg , Sebastian Wohlrab , Tim Peppel","doi":"10.1107/S2414314625004158","DOIUrl":"10.1107/S2414314625004158","url":null,"abstract":"<div><div>The title compound consists of a <em>para</em>-substituted bromophenyl core and an unsaturated carbonyl side chain.</div></div><div><div>The title compound, C<sub>10</sub>H<sub>9</sub>BrO, consists of a <em>para</em>-substituted bromophenyl core and an unsaturated carbonyl side chain. The angle between the plane through the carbon atoms of the aryl ring and the plane through the carbon atoms of the unsaturated side chain is 29.12 (16)°. The cohesion in the crystal is ensured by π–π stacking and C—H⋯O interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (163KB)</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":"144251773","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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