Dataset Information

Ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylate.

ABSTRACT: In the mol-ecule of the title compound, C(11)H(12)ClN(3)O(3), the five membered ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

SUBMITTER: Tan HJ

PROVIDER: S-EPMC2969336 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

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Ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylate.

Tan Hai-Jun HJ He Hai-Bing HB Xia Ming M Zhang Xiang-Ning XN Zhu Hong-Jun HJ

Acta crystallographica. Section E, Structure reports online 20090606 Pt 7

In the mol-ecule of the title compound, C(11)H(12)ClN(3)O(3), the five membered ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. ...[more]

PMID: 21582795

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Project description:Syntheses are described for the blue/purple complexes of cobalt(II) chloride with the tetra-dentate ligands 1,4-bis-[2-(pyridin-2-yl)eth-yl]piperazine (Ppz), 1,4-bis-[2-(pyridin-2-yl)eth-yl]homopiperazine (Phpz), trans-2,5-dimethyl-1,4-bis-[2-(pyridin-2-yl)eth-yl]piperazine (Pdmpz) and tridentate 4-methyl-1-[2-(pyridin-2-yl)eth-yl]homopiperazine (Pmhpz). The CoCl2 complexes with Ppz, namely, {μ-1,4-bis-[2-(pyridin-2-yl)eth-yl]piperazine}bis-[di-chlorido-cobalt(II)], [Co2Cl4(C18H24N4)] or Co2(Ppz)Cl4, and Pdmpz (structure not reported as X-ray quality crystals were not obtained), are shown to be dinuclear, with the ligands bridging the two tetra-hedrally coordinated CoCl2 units. Co2(Ppz)Cl4 and {di-chlorido-{4-methyl-1-[2-(pyridin-2-yl)eth-yl]-1,4-di-aza-cyclo-hepta-ne}cobalt(II) [CoCl2(C13H21N3)] or Co(Pmhpz)Cl2, crystallize in the monoclinic space group P21/n, while crystals of the penta-coordinate mono-chloro chelate 1,4-bis-[2-(pyr-id-in-2-yl)eth-yl]piperazine}chlorido-cobalt(II) perchlorate, [CoCl(C18H24N4)]ClO4 or [Co(Ppz)Cl]ClO4, are also monoclinic (P21). The complex {1,4-bis-[2-(pyridin-2-yl)eth-yl]-1,4-di-aza-cyclo-hepta-ne}di-chlorido-cobalt(II) [CoCl2(C19H26N4)] or Co(Phpz)Cl2 (P ) is mononuclear, with a penta-coordinated CoII ion, and entails a Phpz ligand acting in a tridentate fashion, with one of the pyridyl moieties dangling and non-coordinated; its displacement by Cl- is attributed to the solvophobicity of Cl- toward MeOH. The penta-coordinate Co atoms in Co(Phpz)Cl2, [Co(Ppz)Cl]+ and Co(Pmhpz)Cl2 have substantial trigonal-bipyramidal character in their stereochemistry. Visible- and near-infrared-region electronic spectra are used to differentiate the two types of coordination spheres. TDDFT calculations suggest that the visible/NIR region transitions contain contributions from MLCT and LMCT character, as well as their expected d-d nature. For Co(Pmhpz)Cl2 and Co(Phpz)Cl2, variable-temperature magnetic susceptibility data were obtained, and the observed decreases in moment with decreasing temperature were modelled with a zero-field-splitting approach, the D values being +28 and +39 cm-1, respectively, with the S = 1/2 state at lower energy.

Dataset Information

Ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylate.

Publications

Ethyl 2-(3-chloro-2-pyridyl)-5-oxopyrazolidine-3-carboxylate.

Similar Datasets

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