IUCrData最新文献_第2页

IUCrData Pub Date : 2025-02-01 DOI: 10.1107/S2414314625001476

Huizi Liu , Changzeng Fan , Bin Wen , Lifeng Zhang

引用次数: 0

IUCrData Pub Date : 2025-02-01 DOI: 10.1107/S2414314625001610

Akoun Abou , Hypolite Bazié , Ludovic Akonan , Abdoulaye Djandé , Pierre Francotte

{"title":"2-Oxo-2H-chromen-7-yl 3-methylbutanoate","authors":"Akoun Abou , Hypolite Bazié , Ludovic Akonan , Abdoulaye Djandé , Pierre Francotte","doi":"10.1107/S2414314625001610","DOIUrl":"10.1107/S2414314625001610","url":null,"abstract":"<div><div>In the crystal, molecules form centrosymmetric hydrogen-bonded dimers through pairwise C—H⋯O interactions, generating R22(8) and R22(18) loops that lie within the crystallographic ac plane and propagate along the [001] direction.</div></div><div><div>The title compound, C14H14O4, was synthesized by O-acylation of umbelliferone with isovaleryl chloride in the presence of diethyl ether as a solvent and pyridine as a base. The side chain moiety i.e. the acetate fragment linking to the methylethyl group is almost orthogonal to the almost planar (r.m.s deviation = 0.020 Å) coumarin ring system, making an angle of 76.26 (7)°. In the crystal, the molecules form centrosymmetric dimers through pairwise C—H⋯O hydrogen bonds, generating R22(8) and R22(18) loops that lie within the crystallographic ac plane and propagate along the [001] direction.<figure><img><ol><li>Download: Download high-res image (170KB)</li><li>Download: Download full-size image</li></ol></figure></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11904628/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653098","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}

引用次数: 0

Poly[[bis(μ4-acetato-κ4O:O:O′:O′)tetrakis(μ3-acetato-κ3O:O:O′)bis(μ2-acetato-κ2O:O′)bis(μ3-hydroxido)pentanickel(II)] 2.60-hydrate]

IUCrData Pub Date : 2025-02-01 DOI: 10.1107/S2414314625000823

Maximilian Pfeiffer , Berthold Stöger , Matthias Weil

{"title":"Poly[[bis(μ4-acetato-κ4O:O:O′:O′)tetrakis(μ3-acetato-κ3O:O:O′)bis(μ2-acetato-κ2O:O′)bis(μ3-hydroxido)pentanickel(II)] 2.60-hydrate]","authors":"Maximilian Pfeiffer , Berthold Stöger , Matthias Weil","doi":"10.1107/S2414314625000823","DOIUrl":"10.1107/S2414314625000823","url":null,"abstract":"<div><div>The basic nickel acetate [Ni5(OAc)8(OH)2]·2.60H2O crystallizes in a polymeric framework structure with all three unique nickel cations in octahedral coordination by O atoms.</div></div><div><div>The title compound, {[Ni5(C2H3O2)8(OH)2]·2.60H2O}n or [Ni5(OAc)8(OH)2]·2.60H2O (OAc is the acetate anion, C2H3O2), represents a hydrated basic acetate. Its asymmetric unit comprises half of the formula unit, with one of the three unique NiII cations situated at an inversion centre. The NiII atoms are in octahedral coordination environments by O atoms of the acetato ligands and by the basic OH group. The different kinds of bridging modes (μ2, 2×μ3, and μ4 for the acetato ligands; μ3 for the OH group) lead to the formation of a framework structure with hydrophobic channels extending parallel to the main crystallographic axes. Disordered water molecules are situated in pockets close to the OH groups and are held in place by hydrogen-bonding interactions.<figure><img><ol><li>Download: Download high-res image (325KB)</li><li>Download: Download full-size image</li></ol></figure></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11904630/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653102","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}

引用次数: 0

2,2′-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)

IUCrData Pub Date : 2025-02-01 DOI: 10.1107/S2414314625001804

N. Suresh Babu , S. Anbu Chudar Azhagan , B. Loganathan , V. Sughanya , J. Ayyappan

{"title":"2,2′-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)","authors":"N. Suresh Babu , S. Anbu Chudar Azhagan , B. Loganathan , V. Sughanya , J. Ayyappan","doi":"10.1107/S2414314625001804","DOIUrl":"10.1107/S2414314625001804","url":null,"abstract":"<div><div>In the title compound, C27H36O5, both the cyclohexenone rings adopt envelope conformations.</div></div><div><div>In the title compound, C27H36O5, the dihedral angles between the planes of the benzene ring and the cyclohexenone rings are 60.87 (10) and 65.04 (10)°, while the dihedral angle between the mean planes of the two cyclohexenone rings is 39.33 (10)°. Each cyclohexenone ring has a carbon atom bonded to two methyl groups, which acts as the flap atom, resulting in an envelope conformation. The opposite orientation of the hydroxy and carbonyl oxygen atoms allows for the formation of two intramolecular O—H⋯O hydrogen bonds and C—H⋯π (ring) interactions also help to establish the molecular conformation.<figure><img><ol><li>Download: Download high-res image (219KB)</li><li>Download: Download full-size image</li></ol></figure></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11904627/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653097","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}

引用次数: 0

4-(4-tert-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide

IUCrData Pub Date : 2025-02-01 DOI: 10.1107/S2414314625000926

Daniel R. Albert , Michael Gau , Edward Rajaseelan

引用次数: 0

Acetyl α-d-2,3,4-triacetyllyxopyranoside

IUCrData Pub Date : 2025-01-01 DOI: 10.1107/S2414314625000161

Shawn Culver , Jonathan S. Rhoad

引用次数: 0

Pyridin-1-ium carboxyformate–2-chloroacetic acid (1/1)

IUCrData Pub Date : 2025-01-01 DOI: 10.1107/S2414314624012422

Nurlana D. Sadikhova , Farida M. Muradova , Narmina A. Guliyeva , Khudayar I. Hasanov , Tahir A. Javadzade , Ennio Zangrando , Alebel N. Belay

{"title":"Pyridin-1-ium carboxyformate–2-chloroacetic acid (1/1)","authors":"Nurlana D. Sadikhova , Farida M. Muradova , Narmina A. Guliyeva , Khudayar I. Hasanov , Tahir A. Javadzade , Ennio Zangrando , Alebel N. Belay","doi":"10.1107/S2414314624012422","DOIUrl":"10.1107/S2414314624012422","url":null,"abstract":"<div><div>A salt co-crystal comprising pyridin-1-ium carboxyformate and 2-chloroacetic acid is stabilized by conventional and charge-assisted hydrogen bonds within a one-dimensional chain.</div></div><div><div>The asymmetric unit of the title salt co-crystal, C5H6N+·C2HO4−·C2H3ClO2, comprises a pyridinium cation, a carboxyformate anion and a 2-chloroacetic acid molecule. In the crystal, the components are connected by hydrogen bonds within a one-dimensional chain in the a-axis direction which incorporates rather short, charge-assisted O—H⋯O hydrogen bonds; the pyridinium-NH group forms bifurcated N—H⋯(O,O) hydrogen bonds of different strength.<figure><img><ol><li>Download: Download high-res image (209KB)</li><li>Download: Download full-size image</li></ol></figure></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799782/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143384643","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}

引用次数: 0

(η6-Benzene)chlorido[2-(pyridin-2-yl)quinoline-κ2N,N′]ruthenium(II) tetrafluoridoborate

IUCrData Pub Date : 2025-01-01 DOI: 10.1107/S2414314624012409

Manikandan Varadhan , Ibanpynhunlang Passi , Thangaraja Chinnathangavel , Venugopal Rajendiran

{"title":"(η6-Benzene)chlorido[2-(pyridin-2-yl)quinoline-κ2N,N′]ruthenium(II) tetrafluoridoborate","authors":"Manikandan Varadhan , Ibanpynhunlang Passi , Thangaraja Chinnathangavel , Venugopal Rajendiran","doi":"10.1107/S2414314624012409","DOIUrl":"10.1107/S2414314624012409","url":null,"abstract":"<div><div>The coordination environment around RuII is best described as pseudo-octahedral, resembling the familiar half-sandwich ‘three-legged piano-stool’ structure.</div></div><div><div>The title compound, [RuCl(C6H6)(C14H10N2)]BF4 or [Ru(η6-benzene)(L)Cl]+BF4− [where L denotes the 2-(pyridin-2-yl)quinoline ligand], crystallizes in the monoclinic space group P21/c. The coordination environment around RuII is best described as pseudo-octahedral, resembling the familiar half-sandwich ‘three-legged piano-stool’ shape. In the coordination sphere, the η6-binding benzene ligand coordinates with the central RuII atom occupying the ‘seat’ of the stool with a metal-to-centroid distance of 1.695 (17) Å, while the chelate ligand L coordinates with its N atoms and, together with the Cl ligand, defines the ‘legs’ of the stool. Apart from Coulombic forces, C—H⋯F and C—H⋯Cl hydrogen-bonding interactions consolidate the crystal packing.<figure><img><ol><li>Download: Download high-res image (382KB)</li><li>Download: Download full-size image</li></ol></figure></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799777/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143384634","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}

引用次数: 0

Methyl 2-amino-4-(morpholin-4-yl)benzo[d]thiazole-6-carboxylate tetartohydrate

IUCrData Pub Date : 2025-01-01 DOI: 10.1107/S2414314624012495

Erik Uran , Andrej Emanuel Cotman , Matic Lozinšek

引用次数: 0

4-Chlorocurcumin

IUCrData Pub Date : 2025-01-01 DOI: 10.1107/S2414314624012434

Phuong-Truc T. Pham , Mamoun M. Bader

引用次数: 0