<i>OLEX2</i>news

Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J.; Howard, Judith A. K.; Puschmann, Horst

doi:10.1107/s0108767309093349

Cited by 18 publications

(17 citation statements)

References 1 publication

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“…76 The structure was solved via intrinsic phasing methods using ShelXT 77 and refined with ShelXL 78 within the Olex2 graphical user interface. 79 All non-hydrogen atoms were refined using anisotropic thermal parameters, while the hydrogen atoms were treated as mixed. The ORTEP molecular plots (50 %) were produced using Platon.…”

Section: Methodsmentioning

confidence: 99%

Increase of Direct C–C Coupling Reaction Yield by Identifying Structural and Electronic Properties of High-Spin Iron Tetra-azamacrocyclic Complexes

et al. 2018

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Macrocyclic ligands have been explored extensively as scaffolds for transition metal catalysts for oxygen and hydrogen atom transfer reactions. C-C reactions facilitated using earth abundant metals bound to macrocyclic ligands have not been well-understood but could be a green alternative to replacing the current expensive and toxic precious metal systems most commonly used for these processes. Therefore, the yields from direct Suzuki-Miyaura C-C coupling of phenylboronic acid and pyrrole to produce 2-phenylpyrrole facilitated by eight high-spin iron complexes ([FeL1(Cl)], [FeL4(Cl)], [FeL5(Cl)], [FeL6(Cl)], [FeL7(Cl)], [FeL8(Cl)], [FeL9(Cl)], and [FeL10(Cl)]) were compared to identify the effect of structural and electronic properties on catalytic efficiency. Specifically, catalyst complexes were compared to evaluate the effect of five properties on catalyst reaction yields: (1) the coordination requirements of the catalyst, (2) redox half-potential of each complex, (3) topological constraint/rigidity, (4) N atom modification(s) increasing oxidative stability of the complex, and (5) geometric parameters. The need for two labile cis-coordination sites was confirmed based on a 42% decrease in catalytic reaction yield observed when complexes containing pentadentate ligands were used in place of complexes with tetradentate ligands. A strong correlation between iron(III/II) redox potential and catalytic reaction yields was also observed, with [FeL6(Cl)] providing the highest yield (81%, -405 mV). A Lorentzian fitting of redox potential versus yields predicts that these catalysts can undergo more fine-tuning to further increase yields. Interestingly, the remaining properties explored did not show a direct, strong relationship to catalytic reaction yields. Altogether, these results show that modifications to the ligand scaffold using fundamental concepts of inorganic coordination chemistry can be used to control the catalytic activity of macrocyclic iron complexes by controlling redox chemistry of the iron center. Furthermore, the data provide direction for the design of improved catalysts for this reaction and strategies to understand the impact of a ligand scaffold on catalytic activity of other reactions.

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Section: Methodsmentioning

confidence: 99%

Increase of Direct C–C Coupling Reaction Yield by Identifying Structural and Electronic Properties of High-Spin Iron Tetra-azamacrocyclic Complexes

et al. 2018

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“…Structures were solved with the XT structure solution program and refined with the XL refinement package using Least Squares minimizations. [70][71][72] Cell Culture.…”

Section: Solubility In Dmso/mediamentioning

confidence: 99%

Organoruthenium(II) Complexes Bearing an Aromatase Inhibitor: Synthesis, Characterization, in Vitro Biological Activity and in Vivo Toxicity in Zebrafish Embryos

et al. 2019

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Third-generation aromatase inhibitors such as anastrozole (ATZ) and letrozole (LTZ) are widely used to treat estrogen receptor-positive ER+ breast cancers in postmenopausal women. Investigating their ability to coordinate metals could lead to the emergence of a new category of anticancer drug candidates with a broader spectrum of pharmacological activities. In this study, a series of ruthenium (II) arene complexes bearing the aromatase inhibitor anastrozole was synthesized and characterized. Among these complexes, [Ru(η 6-C 6 H 6)(PPh 3)(η 1-ATZ)Cl]BPh 4 (3) was found to be the most stable in cell culture media, to lead to the highest cellular uptake and in vitro cytotoxicity in two ER+ human breast cancer cell lines (MCF7 and T47D), and to induce a decrease in aromatase activity in H295R cells. Exposure of zebrafish embryos to complex 3 (12.5 μM) did not lead to noticeable signs of toxicity over 96 h, making it a suitable candidate for further in vivo investigations.

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“…Integration, data reduction and scaling were carried out with the programs SAINT and SADABS in the Bruker APEX2 suite of software . The structure was solved (XS) using direct‐methods and refined using full‐matrix least‐squares refinement (SHELXL2017) within Olex2 . A direct‐methods solution was calculated that provided the non‐hydrogen atoms from the E‐map.…”

Section: Methodsmentioning

confidence: 99%

A Missing Structural Link in the Werner Series of Cobalt(III) Complexes: The Crystal Structure of Δ‐(–)₅₈₉‐Tris(ethylenediamine)cobalt(III) Iodide Monohydrate

Grant

Noll

Lee

2019

Zeitschrift anorg allge chemie

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Alfred Werner's historic resolution of Δ/Λ-[Co(en) 3 ] 3+ (where en = ethylenediamine) provided conclusive evidence for octahedral geometry coordination compounds and the first example of chirality in an inorganic molecule. Herein, we report the historically significant structure and absolute configuration of Δ-(-) 589 -tris(ethylenediamine) cobalt(III) iodide monohydrate, * Dr. J. P. Lee E-Mail: John-Lee@utc.edu [a]

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OLEX2news

Cited by 18 publications

References 1 publication

Increase of Direct C–C Coupling Reaction Yield by Identifying Structural and Electronic Properties of High-Spin Iron Tetra-azamacrocyclic Complexes

Increase of Direct C–C Coupling Reaction Yield by Identifying Structural and Electronic Properties of High-Spin Iron Tetra-azamacrocyclic Complexes

Organoruthenium(II) Complexes Bearing an Aromatase Inhibitor: Synthesis, Characterization, in Vitro Biological Activity and in Vivo Toxicity in Zebrafish Embryos

A Missing Structural Link in the Werner Series of Cobalt(III) Complexes: The Crystal Structure of Δ‐(–)₅₈₉‐Tris(ethylenediamine)cobalt(III) Iodide Monohydrate

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OLEX2news

Cited by 18 publications

References 1 publication

Increase of Direct C–C Coupling Reaction Yield by Identifying Structural and Electronic Properties of High-Spin Iron Tetra-azamacrocyclic Complexes

Increase of Direct C–C Coupling Reaction Yield by Identifying Structural and Electronic Properties of High-Spin Iron Tetra-azamacrocyclic Complexes

Organoruthenium(II) Complexes Bearing an Aromatase Inhibitor: Synthesis, Characterization, in Vitro Biological Activity and in Vivo Toxicity in Zebrafish Embryos

A Missing Structural Link in the Werner Series of Cobalt(III) Complexes: The Crystal Structure of Δ‐(–)589‐Tris(ethylenediamine)cobalt(III) Iodide Monohydrate

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A Missing Structural Link in the Werner Series of Cobalt(III) Complexes: The Crystal Structure of Δ‐(–)₅₈₉‐Tris(ethylenediamine)cobalt(III) Iodide Monohydrate