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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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Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(naphthalen-1-yl)acetamide and 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(4-fluoro-phen-yl)acetamide.

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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.

Project description:The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(di-amino-pyrimidin-2-yl)sulfan-yl]acetamides. Compound (II), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In each of the mol-ecules, in both (I) and (II), an intra-molecular N-H⋯N hydrogen bond forms an S(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in mol-ecules A and B, respectively, of compound (II). In the crystal of (I), mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked via bifurcated N-H⋯O and C-H⋯O hydrogen bonds, forming corrugated layers parallel to the ac plane. In the crystal of (II), the A mol-ecules are linked through N-H⋯O and N-H⋯Cl hydrogen bonds, forming layers parallel to (100). The B mol-ecules are also linked by N-H⋯O and N-H⋯Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers of A and B mol-ecules are linked via N-H⋯N hydrogen bonds, forming a three-dimensional structure.

| S-EPMC5382600 | biostudies-literature

2,6-Di-amino-4-(4-chloro-phen-yl)-1-methyl-1,4-di-hydro-pyridine-3,5-dicarbo-nitrile.

Project description:In the title compound, C14H12ClN5, the di-hydro-pyridine ring adopts a shallow boat conformation. The dihedral angle between the plane of this ring and that of the chloro-benzene ring is 69.15?(15)°. In the crystal, mol-ecules are linked by N-H?N and N-H?Cl hydrogen bonds, generating (001) sheets.

| S-EPMC4120602 | biostudies-literature

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