Pub Date : 2024-11-01DOI: 10.1107/S2414314624010733
Mickey Vinodh , Fatemeh H. Alipour , Talal F. Al-Azemi
The crystal structure of a neopentyloxypillar[5]arene with two pyridine molecules encapsulated in the macrocyclic cavity is reported.
The crystal structure of 1,4-bis(neopentyloxy)pillar[5]arene, C95H140N2O10 (TbuP), featuring two encapsulated pyridine molecules, reveals significant host–guest interactions. Interestingly, the pyridine guests are positioned near the neopentyloxy substituents instead of the electron-rich aromatic core of the pillar[5]arene. This spatial arrangement suggests a preference for the pyridine molecules to engage with the aliphatic regions of the host. Detailed analysis of the structural characteristics of this host–guest system (TbuP·2Py), as well as its packing pattern within the crystal network, is presented and discussed.
{"title":"Structural insights into 1,4-bis(neopentyloxy)pillar[5]arene and the pyridine host–guest system","authors":"Mickey Vinodh , Fatemeh H. Alipour , Talal F. Al-Azemi","doi":"10.1107/S2414314624010733","DOIUrl":"10.1107/S2414314624010733","url":null,"abstract":"<div><div>The crystal structure of a neopentyloxypillar[5]arene with two pyridine molecules encapsulated in the macrocyclic cavity is reported.</div></div><div><div>The crystal structure of 1,4-bis(neopentyloxy)pillar[5]arene, C<sub>95</sub>H<sub>140</sub>N<sub>2</sub>O<sub>10</sub> (<strong>TbuP)</strong>, featuring two encapsulated pyridine molecules, reveals significant host–guest interactions. Interestingly, the pyridine guests are positioned near the neopentyloxy substituents instead of the electron-rich aromatic core of the pillar[5]arene. This spatial arrangement suggests a preference for the pyridine molecules to engage with the aliphatic regions of the host. Detailed analysis of the structural characteristics of this host–guest system (<strong>TbuP·2Py)</strong>, as well as its packing pattern within the crystal network, is presented and discussed.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (522KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618873/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796768","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624010496
Carren Nyapola , Sizwe J. Zamisa , Eric M. Njogu , Bernard Omondi
In the crystal structure of the title compound, intermolecular N—H⋯N and N—H⋯O hydrogen bonds form a two-dimensional supramolecular network along the ac plane, contributing to the cohesion of the crystal.
The crystal structure of the title compound, C14H12N2O2S, reveals two symmetrically independent molecules within the asymmetric unit. Each molecule contains a chromenone core attached to a 2-thiophene ring, cyano, and amino groups. The 2-thiophene ring of one of the two molecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.837 (2). The 2-thiophene ring is nearly orthogonal to the fused 4H-pyran ring, with dihedral angles between the two sets of planes being 89.5 (5) and 89.63 (8)°. Intermolecular hydrogen bonding, involving N—H⋯N and N—H⋯O interactions, creates two distinct motifs leading to the formation of a two-dimensional supramolecular network along the crystallographic ac plane.
{"title":"2-Amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile","authors":"Carren Nyapola , Sizwe J. Zamisa , Eric M. Njogu , Bernard Omondi","doi":"10.1107/S2414314624010496","DOIUrl":"10.1107/S2414314624010496","url":null,"abstract":"<div><div>In the crystal structure of the title compound, intermolecular N—H⋯N and N—H⋯O hydrogen bonds form a two-dimensional supramolecular network along the <em>ac</em> plane, contributing to the cohesion of the crystal.</div></div><div><div>The crystal structure of the title compound, C<sub>14</sub>H<sub>12</sub>N<sub>2</sub>O<sub>2</sub>S, reveals two symmetrically independent molecules within the asymmetric unit. Each molecule contains a chromenone core attached to a 2-thiophene ring, cyano, and amino groups. The 2-thiophene ring of one of the two molecules in the asymmetric unit was found to be disordered over two positions, with the major component having a site occupancy factor of 0.837 (2). The 2-thiophene ring is nearly orthogonal to the fused 4<em>H</em>-pyran ring, with dihedral angles between the two sets of planes being 89.5 (5) and 89.63 (8)°. Intermolecular hydrogen bonding, involving N—H⋯N and N—H⋯O interactions, creates two distinct motifs leading to the formation of a two-dimensional supramolecular network along the crystallographic <em>ac</em> plane.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (355KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618874/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796760","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}
The thionocarbonate of trans-cyclooctenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enantiomers. As a result of trans-annulation, both rings adopt a twist conformation.
The thionocarbonate of trans-cyclooctenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enantiomers. As a result of trans-annulation, both rings adopt a twist conformation.
{"title":"3aH,4H,5H,8H,9H,9aH-Cycloocta[d][1,3]dioxole-2-thione","authors":"Dieter Schollmeyer , Claudia Kammler , Heiner Detert","doi":"10.1107/S2414314624010198","DOIUrl":"10.1107/S2414314624010198","url":null,"abstract":"<div><div>The thionocarbonate of <em>trans</em>-cyclooctenediol, C<sub>9</sub>H<sub>12</sub>O<sub>2</sub>S, crystallizes with a 9/1 disorder in the position of the <em>R,R</em> and <em>S,S</em>-enantiomers. As a result of <em>trans</em>-annulation, both rings adopt a twist conformation.</div></div><div><div>The thionocarbonate of <em>trans</em>-cyclooctenediol, C<sub>9</sub>H<sub>12</sub>O<sub>2</sub>S, crystallizes with a 9/1 disorder in the position of the <em>R,R</em> and <em>S,S</em>-enantiomers. As a result of <em>trans</em>-annulation, both rings adopt a twist conformation.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (219KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618877/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796763","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624011167
Fatima Setifi , Zouaoui Setifi , Hans Reuter , Mohammad Hadi Al-Douh , Abderezak Addala
Distortions of the octahedral {N6}-coordination of the FeII ion in the title complex Fe(dpa)2(N3)2 are described in terms of bond-length and angle variations alongside to the different kind of intermolecular hydrogen bonds between the azide ions and the dpa ligands of the complex and the water molecule of crystallization.
In the hydrated title complex, [Fe(dpa)2(N3)2]·H2O (dpa is 2,2′-dipyridylamine, C10H9N3), the FeII ion is coordinated in a distorted octahedral manner by two neutral, chelating dpa ligands and two anionic, monodentate azide (N3−) ions in a cis-configuration. Distortion results from different Fe—N bond lengths [2.1397 (13)–2.2254 (12) Å] and (N—Fe—N)cis [80.12 (4)–96.72 (5)°] and (N—Fe—N)trans [166.73 (4)–176.62 (5)°] bond angles. Hydrogen bonds exist between two symmetry-related water molecules as hydrogen donors to the γ-N atoms of azido ligands of two adjacent iron complexes and as acceptors from the amide group of the dpa ligands of two additional iron complexes. The hydrogen-bonding pattern results in eight-membered ⋯H—O—H⋯N⋯ rings and a band-like arrangement of the molecules involved. Additional, weaker hydrogen bonds between the α-N atom of the second azido ligand as acceptors and the amide groups of the second dpa ligands as donors cross-link neighboring bands to layers extending parallel to (001).
{"title":"Bis(azido-κN1)bis(2,2′-dipyridylamine-κ2N1,N1′)iron(II) monohydrate","authors":"Fatima Setifi , Zouaoui Setifi , Hans Reuter , Mohammad Hadi Al-Douh , Abderezak Addala","doi":"10.1107/S2414314624011167","DOIUrl":"10.1107/S2414314624011167","url":null,"abstract":"<div><div>Distortions of the octahedral {N<sub>6</sub>}-coordination of the Fe<sup>II</sup> ion in the title complex Fe(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub> are described in terms of bond-length and angle variations alongside to the different kind of intermolecular hydrogen bonds between the azide ions and the dpa ligands of the complex and the water molecule of crystallization.</div></div><div><div>In the hydrated title complex, [Fe(dpa)<sub>2</sub>(N<sub>3</sub>)<sub>2</sub>]·H<sub>2</sub>O (dpa is 2,2′-dipyridylamine, C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>), the Fe<sup>II</sup> ion is coordinated in a distorted octahedral manner by two neutral, chelating dpa ligands and two anionic, monodentate azide (N<sub>3</sub><sup>−</sup>) ions in a <em>cis</em>-configuration. Distortion results from different Fe—N bond lengths [2.1397 (13)–2.2254 (12) Å] and (N—Fe—N)<sub><em>cis</em></sub> [80.12 (4)–96.72 (5)°] and (N—Fe—N)<sub><em>trans</em></sub> [166.73 (4)–176.62 (5)°] bond angles. Hydrogen bonds exist between two symmetry-related water molecules as hydrogen donors to the γ-N atoms of azido ligands of two adjacent iron complexes and as acceptors from the amide group of the dpa ligands of two additional iron complexes. The hydrogen-bonding pattern results in eight-membered ⋯H—O—H⋯N⋯ rings and a band-like arrangement of the molecules involved. Additional, weaker hydrogen bonds between the α-N atom of the second azido ligand as acceptors and the amide groups of the second dpa ligands as donors cross-link neighboring bands to layers extending parallel to (001).<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></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618867/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796766","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624011076
Dieter Schollmeyer , Heiner Detert
In the title compound, which was prepared from a semicarbazone and selenium dioxide, the planes of the heterocycle and the cis double bond are almost mutually orthogonal and the hexamethylene tether is nearly strain-free.
The title compound, C10H14N2Se, was prepared from a semicarbazone and selenium dioxide. The planes of the heterocycle and the cis double bond are almost mutually orthogonal and the hexamethylene tether is nearly strain-free.
{"title":"(10Z)-4H,5H,6H,7H,8H,9H-Cyclodeca[d][1,2,3]selenadiazole","authors":"Dieter Schollmeyer , Heiner Detert","doi":"10.1107/S2414314624011076","DOIUrl":"10.1107/S2414314624011076","url":null,"abstract":"<div><div>In the title compound, which was prepared from a semicarbazone and selenium dioxide, the planes of the heterocycle and the <em>cis</em> double bond are almost mutually orthogonal and the hexamethylene tether is nearly strain-free.</div></div><div><div>The title compound, C<sub>10</sub>H<sub>14</sub>N<sub>2</sub>Se, was prepared from a semicarbazone and selenium dioxide. The planes of the heterocycle and the <em>cis</em> double bond are almost mutually orthogonal and the hexamethylene tether is nearly strain-free.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (208KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618876/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796757","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624010939
Ann-Kathrin Pancratz , Anne Kamrowski , Hans Reuter
Diphenyltin(IV) diisothiocyanate, Ph2Sn(NCS)2, exhibits a new kind of intermolecular association with loss of molecular individuality and formation of a two-dimensional layer structure of octahedrally coordinated tin atoms linked via ambidentate κ2NS thiocyanate ions.
In the title compound, diphenyltin(IV) diisothiocyanate, [Sn(NCS)2(C6H5)2]n or Ph2Sn(NCS)2, comparatively long tin–nitrogen and short tin–sulfur bonds prove that the ambidentate isothiocyanate ion acts as a bridge between two neighboring, octahedrally coordinated tin atoms. As a result, the molecules lose their individuality in favor of a layered coordination polymer that represents a new type of molecular interactions in the structural chemistry of diorganotin(IV) dihalides/pseudohalides. The tin atom is located on a center of inversion.
{"title":"catena-Poly[[diphenyltin(IV)]-di-μ-isothiocyanato]: an unprecedented layered coordination polymer resulting from bridging κ2N:S thiocyanato ligands","authors":"Ann-Kathrin Pancratz , Anne Kamrowski , Hans Reuter","doi":"10.1107/S2414314624010939","DOIUrl":"10.1107/S2414314624010939","url":null,"abstract":"<div><div>Diphenyltin(IV) diisothiocyanate, Ph<sub>2</sub>Sn(NCS)<sub>2</sub>, exhibits a new kind of intermolecular association with loss of molecular individuality and formation of a two-dimensional layer structure of octahedrally coordinated tin atoms linked <em>via</em> ambidentate <em>κ</em><sup>2</sup><em>NS</em> thiocyanate ions.</div></div><div><div>In the title compound, diphenyltin(IV) diisothiocyanate, [Sn(NCS)<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>]<sub><em>n</em></sub> or Ph<sub>2</sub>Sn(NCS)<sub>2</sub>, comparatively long tin–nitrogen and short tin–sulfur bonds prove that the ambidentate isothiocyanate ion acts as a bridge between two neighboring, octahedrally coordinated tin atoms. As a result, the molecules lose their individuality in favor of a layered coordination polymer that represents a new type of molecular interactions in the structural chemistry of diorganotin(IV) dihalides/pseudohalides. The tin atom is located on a center of inversion.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (232KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618869/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796758","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624010745
Zizipho Xantini , Alfred Muller , Koop Lammertsma
The title compound was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic Pbca (Z = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the c axis.
The title compound, C14H8Cl2F3NO, was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic Pbca (Z = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the c axis.
{"title":"2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol","authors":"Zizipho Xantini , Alfred Muller , Koop Lammertsma","doi":"10.1107/S2414314624010745","DOIUrl":"10.1107/S2414314624010745","url":null,"abstract":"<div><div>The title compound was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic <em>Pbca</em> (<em>Z</em> = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the <em>c</em> axis.</div></div><div><div>The title compound, C<sub>14</sub>H<sub>8</sub>Cl<sub>2</sub>F<sub>3</sub>NO, was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic <em>Pbca</em> (<em>Z</em> = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the <em>c</em> axis.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (261KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618864/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796759","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}
Pub Date : 2024-11-01DOI: 10.1107/S241431462401143X
Eric M. Njogu , David O. Juma , Sizwe J. Zamisa , Bernard Omondi , Vincent O. Nyamori
In the title compound, the dihedral angles between the central pyridine ring and the peripheral rings are 22.24 (4) and 2.38 (4)°. In the crystal, pairwise C—H⋯N hydrogen bonds form inversion dimers described by an R22(6) graph set descriptor, which further interact through C—H⋯π and π–π interactions, creating a two-dimensional supramolecular network propagating in the bc plane.
In the title compound, C22H17N3O, the N atoms of the pyridine rings exhibit a typical trans–trans arrangement: the dihedral angles between the central pyridine ring and the peripheral rings are 22.24 (4) and 2.38 (4)°. In the crystal, pairwise C—H⋯N hydrogen bonds form inversion dimers described by an R22(6) graph set descriptor, which further interact through C—H⋯π and π–π interactions, creating a two-dimensional supramolecular network propagating in the bc plane.
{"title":"4′-(2-Methoxyphenyl)-2,2′:6′,2′′-terpyridine","authors":"Eric M. Njogu , David O. Juma , Sizwe J. Zamisa , Bernard Omondi , Vincent O. Nyamori","doi":"10.1107/S241431462401143X","DOIUrl":"10.1107/S241431462401143X","url":null,"abstract":"<div><div>In the title compound, the dihedral angles between the central pyridine ring and the peripheral rings are 22.24 (4) and 2.38 (4)°. In the crystal, pairwise C—H⋯N hydrogen bonds form inversion dimers described by an <em>R</em><sup>2</sup><sub>2</sub>(6) graph set descriptor, which further interact through C—H⋯π and π–π interactions, creating a two-dimensional supramolecular network propagating in the <em>bc</em> plane.</div></div><div><div>In the title compound, C<sub>22</sub>H<sub>17</sub>N<sub>3</sub>O, the N atoms of the pyridine rings exhibit a typical <em>trans</em>–<em>trans</em> arrangement: the dihedral angles between the central pyridine ring and the peripheral rings are 22.24 (4) and 2.38 (4)°. In the crystal, pairwise C—H⋯N hydrogen bonds form inversion dimers described by an <em>R</em><sup>2</sup><sub>2</sub>(6) graph set descriptor, which further interact through C—H⋯π and π–π interactions, creating a two-dimensional supramolecular network propagating in the <em>bc</em> plane.<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></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618872/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796764","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624011209
Thankappan Ramalakshmi Anantheeswary , Sundaramoorthy Gomathi , Ramu Shyamaladevi , Samson Jegan Jennifer , Ibrahim Abdul Razak
The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.
The title compound, C5H4Cl2N2, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the b-axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.
{"title":"4-Amino-3,5-dichloropyridine","authors":"Thankappan Ramalakshmi Anantheeswary , Sundaramoorthy Gomathi , Ramu Shyamaladevi , Samson Jegan Jennifer , Ibrahim Abdul Razak","doi":"10.1107/S2414314624011209","DOIUrl":"10.1107/S2414314624011209","url":null,"abstract":"<div><div>The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.</div></div><div><div>The title compound, C<sub>5</sub>H<sub>4</sub>Cl<sub>2</sub>N<sub>2</sub>, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the <em>b-</em>axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (202KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618866/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796765","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}
Pub Date : 2024-11-01DOI: 10.1107/S2414314624010885
Nor Habibah Mohd Rosli , Mohd Fazli Mohammat , Mohd Abdul Fatah Abdul Manan , David B. Cordes , Aidan P. McKay
The crystal structure of a pyrrolidine analogue obtained from the stereoselective reduction of the enolic form of 4-hydroxy-2-furyl-pyrrolecarboxylate is described.
The title racemic oxopyrrolidine compound, C13H17NO5, contains three stereogenic centres and crystallizes with two molecules in the asymmetric unit. The five-membered pyrrolidine rings in both molecules exhibit envelope conformations. The N-ethyl group of one of the molecules is disordered over two sets of sites in a 0.836 (4):0.164 (4) ratio. In the crystal, both molecules form inversion dimers through pairwise O—H⋯O hydrogen bonds, generating R22(10) loops, which are linked into a three-dimensional network by weak C—H⋯O hydrogen bonds.
{"title":"Ethyl (2RS,3SR,4RS)-1-ethyl-2-(furan-2-yl)-4-hydroxy-5-oxopyrrolidine-3-carboxylate","authors":"Nor Habibah Mohd Rosli , Mohd Fazli Mohammat , Mohd Abdul Fatah Abdul Manan , David B. Cordes , Aidan P. McKay","doi":"10.1107/S2414314624010885","DOIUrl":"10.1107/S2414314624010885","url":null,"abstract":"<div><div>The crystal structure of a pyrrolidine analogue obtained from the stereoselective reduction of the enolic form of 4-hydroxy-2-furyl-pyrrolecarboxylate is described.</div></div><div><div>The title racemic oxopyrrolidine compound, C<sub>13</sub>H<sub>17</sub>NO<sub>5</sub>, contains three stereogenic centres and crystallizes with two molecules in the asymmetric unit. The five-membered pyrrolidine rings in both molecules exhibit envelope conformations. The <em>N</em>-ethyl group of one of the molecules is disordered over two sets of sites in a 0.836 (4):0.164 (4) ratio. In the crystal, both molecules form inversion dimers through pairwise O—H⋯O hydrogen bonds, generating <em>R</em><sup>2</sup><sub>2</sub>(10) loops, which are linked into a three-dimensional network by weak C—H⋯O hydrogen bonds.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (244KB)</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":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618870/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796767","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}
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