Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses

CrystEngComm ◽  
2011 ◽  
Vol 13 (22) ◽  
pp. 6728 ◽  
Author(s):  
Saikat Kumar Seth ◽  
Debayan Sarkar ◽  
Amalesh Roy ◽  
Tanusree Kar
Keyword(s):  
Crystal Structures ◽  
Self Assembly ◽  
Weak Interactions ◽  
Hirshfeld Surface ◽  
Acetophenone Derivatives ◽  
Insight Into

scholarly journals Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids

2019 ◽  
Vol 75 (9) ◽  
pp. 1319-1326
Author(s):  
Natthaya Meundaeng ◽  
Timothy John Prior ◽  
Apinpus Rujiwatra
Keyword(s):  
Carboxylic Acid ◽  
Transition Metal ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Transition Metal Complexes ◽  
Self Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Single Crystal Structures

The crystal structures of five new transition-metal complexes synthesized using thiazole-2-carboxylic acid (2-Htza), imidazole-2-carboxylic acid (2-H2ima) or 1,3-oxazole-4-carboxylic acid (4-Hoxa), namely diaquabis(thiazole-2-carboxylato-κ2 N,O)cobalt(II), [Co(C4H2NO2S)2(H2O)2], 1, diaquabis(thiazole-2-carboxylato-κ2 N,O)nickel(II), [Ni(C4H2NO2S)2(H2O)2], 2, diaquabis(thiazole-2-carboxylato-κ2 N,O)cadmium(II), [Cd(C4H2NO2S)2(H2O)2], 3, diaquabis(1H-imidazole-2-carboxylato-κ2 N 3,O)cobalt(II), [Co(C4H2N2O2)2(H2O)2], 4, and diaquabis(1,3-oxazole-4-carboxylato-κ2 N,O 4)cobalt(II), [Co(C4H2NO3)2(H2O)2], 5, are reported. The influence of the nature of the heteroatom and the position of the carboxyl group in relation to the heteroatom on the self-assembly process are discussed based upon Hirshfeld surface analysis and used to explain the observed differences in the single-crystal structures and the supramolecular frameworks and topologies of complexes 1–5.

scholarly journals Structures of collagen IV globular domains: insight into associated pathologies, folding and network assembly

IUCrJ ◽  
2018 ◽  
Vol 5 (6) ◽  
pp. 765-779 ◽  
Author(s):  
Patricia Casino ◽  
Roberto Gozalbo-Rovira ◽  
Jesús Rodríguez-Díaz ◽  
Sreedatta Banerjee ◽  
Ariel Boutaud ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Self Assembly ◽  
Molecular Mechanisms ◽  
Collagen Iv ◽  
Basement Membranes ◽  
Missense Mutations ◽  
The Core ◽  
Extracellular Structures ◽  
Insight Into

Basement membranes are extracellular structures of epithelia and endothelia that have collagen IV scaffolds of triple α-chain helical protomers that associate end-to-end, forming networks. The molecular mechanisms by which the noncollagenous C-terminal domains of α-chains direct the selection and assembly of the α1α2α1 and α3α4α5 hetero-oligomers found in vivo remain obscure. Autoantibodies against the noncollagenous domains of the α3α4α5 hexamer or mutations therein cause Goodpasture's or Alport's syndromes, respectively. To gain further insight into oligomer-assembly mechanisms as well as into Goodpasture's and Alport's syndromes, crystal structures of noncollagenous domains produced by recombinant methods were determined. The spontaneous formation of canonical homohexamers (dimers of trimers) of these domains of the α1, α3 and α5 chains was shown and the components of the Goodpasture's disease epitopes were viewed. Crystal structures of the α2 and α4 noncollagenous domains generated by recombinant methods were also determined. These domains spontaneously form homo-oligomers that deviate from the canonical architectures since they have a higher number of subunits (dimers of tetramers and of hexamers, respectively). Six flexible structural motifs largely explain the architectural variations. These findings provide insight into noncollagenous domain folding, while supporting the in vivo operation of extrinsic mechanisms for restricting the self-assembly of noncollagenous domains. Intriguingly, Alport's syndrome missense mutations concentrate within the core that nucleates the folding of the noncollagenous domain, suggesting that this syndrome, when owing to missense changes, is a folding disorder that is potentially amenable to pharmacochaperone therapy.

Insight into self-assembly of malonate-based copper(II) phenanthroline complexes: Syntheses, crystal structures and properties

Polyhedron ◽  
2014 ◽  
Vol 68 ◽  
pp. 324-333 ◽  
Author(s):  
Yue-Qing Zheng ◽  
Xiang-Sheng Zhai ◽  
Ling Jin ◽  
Hong-Lin Zhu ◽  
Jian-Li Lin ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Self Assembly ◽  
Structures And Properties ◽  
Insight Into

scholarly journals Hirshfeld Surface Analysis and Energy Framework for Crystals of Quinazoline Methylidene Bridged Compounds

Proceedings ◽  
2020 ◽  
Vol 62 (1) ◽  
pp. 1
Author(s):  
Akmaljon Tojiboev ◽  
Sherzod Zhurakulov ◽  
Ulli Englert ◽  
Ruimin Wang ◽  
Irmgard Kalf ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Significant Contribution ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Crystallographic Study ◽  
Intermolecular Energy ◽  
Insight Into

The crystal structures of 4-(3,4-dimethoxyphenylethylamino)-methylidene-2,3,4,10-tetrahydro-1H-pyrido[2,1-b]-quinazolin-10-one (1) and 4-(3,4-methylene-dioxyphenylethylamino)-methylidene-2,3,4,10-tetrahydro-1H-pyrido[2,1-b]-quina-zolin-10-one hydrochloride (2) were studied by single crystal X-ray diffraction. Their molecular and crystal structures are described in the context of intra- and inter-molecular interactions and of stereoisomerism. The crystallographic study established mixed E, Z configuration about the C4=C12 bond for (1) and E configuration about the C4=C12 bond for (2). For molecular crystals, Hirshfeld surface analyses may provide insight into intermolecular interactions, and energy framework analyses allow one to quantify different contributions to the overall energy. These analyses were performed to pinpoint intermolecular interactions in (1) and (2). According to our results, the molecules are associated with intra- and intermolecular hydrogen bonds, C-H···π and π-stacking interactions. The three-dimensional Hirshfeld surface analyses and two-dimensional fingerprint plots revealed that the structures are dominated by H···H, H···C/C···H and H···O/O···H contacts. The intermolecular energy analysis confirmed a significant contribution of dispersion to the stabilization of molecular packings in (1) and (2).

scholarly journals Functionalised Terpyridines and Their Metal Complexes—Solid-State Interactions

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 199-227
Author(s):  
Young Hoon Lee ◽  
Jee Young Kim ◽  
Sotaro Kusumoto ◽  
Hitomi Ohmagari ◽  
Miki Hasegawa ◽  
...  
Keyword(s):  
Solid State ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Weak Interactions ◽  
Dispersion Interactions ◽  
Derivatives Of

Analysis of the weak interactions within the crystal structures of 33 complexes of various 4′-aromatic derivatives of 2,2′:6′,2″-terpyridine (tpy) shows that interactions that exceed dispersion are dominated, as expected, by cation⋯anion contacts but are associated with both ligand–ligand and ligand–solvent contacts, sometimes multicentred, in generally complicated arrays, probably largely determined by dispersion interactions between stacked aromatic units. With V(V) as the coordinating cation, there is evidence that the polarisation of the ligand results in an interaction exceeding dispersion at a carbon bound to nitrogen with oxygen or fluorine, an interaction unseen in the structures of M(II) (M = Fe, Co, Ni, Cu, Zn, Ru and Cd) complexes, except when 1,2,3-trimethoxyphenyl substituents are present in the 4′-tpy.

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