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Crystal structure of 4,6-di-amino-2-(methyl-sulfan-yl)pyridine-3-carbo-nitrile.

ABSTRACT: The title pyrimidine derivative, C7H8N4S, is essentially planar, with a maximum deviation of 0.029?(2)?Å from the mean plane of the non-H atoms. In the crystal, mol-ecules are linked by an inter-molecular bifurcated N-H?N hydrogen bond between the cyano N atom and the two amino groups, an N-H?N hydrogen bond between the two amino groups and a weak C-H?? inter-action, forming a three-dimensional network.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC4350697 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 4,6-di-amino-2-(methyl-sulfan-yl)pyridine-3-carbo-nitrile.

Mohamed Shaaban K SK Knight Kyle S KS Akkurt Mehmet M Hussein Bahgat R M BR Albayati Mustafa R MR

Acta crystallographica. Section E, Crystallographic communications 20150221 Pt 3

The title pyrimidine derivative, C7H8N4S, is essentially planar, with a maximum deviation of 0.029 (2) Å from the mean plane of the non-H atoms. In the crystal, mol-ecules are linked by an inter-molecular bifurcated N-H⋯N hydrogen bond between the cyano N atom and the two amino groups, an N-H⋯N hydrogen bond between the two amino groups and a weak C-H⋯π inter-action, forming a three-dimensional network. ...[more]

PMID: 25844246

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Crystal structure of 4,6-di-amino-2-sulfanyl-idene-1,2-di-hydro-pyridine-3-carbo-nitrile.

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Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate.

Project description:A copper(II) complex of the non-symmetric bidentate ligand 2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine (L1) is reported. The single-crystal X-ray structure of aqua-[aqua/chlorido-(0.49/0.51)](2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) 0.49-chloride 1.51-hydrate, [CuCl1.51(C10H13N7S)(H2O)1.49]Cl0.49·1.51H2O or [(L1)Cl1.51(H2O)1.49Cu]0.49Cl·1.51H2O, exhibits distorted square-pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal-chelate ring is in a boat conformation, and short inter-molecular S⋯S inter-actions are observed. In addition to its capacity for bidentate metal coordination, the ligand has the ability to engage in further supra-molecular inter-actions as both a hydrogen-bond donor and acceptor, and multiple inter-actions with lattice solvent water mol-ecules are present in the reported structure.

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Crystal structures of N-(4-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide and N-(3-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide.

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Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.

Project description:In the title compound, C17H17N5, the dihedral angle between the 1H-pyrazolo-[3,4-b]pyridine ring system (r.m.s. deviation = 0.001?Å) and the attached phenyl group is 2.56?(6)°. The propyl-amino side chain has a contorted conformation [Car-N-C-C = -77.97?(16)° and N-C-C-C = -57.37?(17)°]. An intra-molecular C-H?N inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds generate R 2 (2)(12) loops. Aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.5726?(8)?Å] are also observed.

| S-EPMC4647426 | biostudies-literature

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