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Crystal structure of ethyl 2-(2-fluoro-benzyl-idene)-5-(4-fluoro-phen-yl)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carb-oxy-late.

Krishnamurthy MS, Begum NS - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap.In the crystal, pairs of weak C-H⋯O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H⋯N inter-actions to form chains of rings along [010].In addition, weak C-H⋯π(arene) inter-actions link the chains into layers parallel to (001) and π-π inter-actions with a centroid-centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies in Chemistry, Bangalore University, Bangalore 560 001, Karnataka, India.

ABSTRACT
In the title mol-ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thia-zole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C-H⋯O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H⋯N inter-actions to form chains of rings along [010]. In addition, weak C-H⋯π(arene) inter-actions link the chains into layers parallel to (001) and π-π inter-actions with a centroid-centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

No MeSH data available.


Part of the crystal structure with hydrogen bonds shown as dashed lines. For clarity H atoms not involved in hydrogen bonding are not shown.
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Fap2: Part of the crystal structure with hydrogen bonds shown as dashed lines. For clarity H atoms not involved in hydrogen bonding are not shown.


Crystal structure of ethyl 2-(2-fluoro-benzyl-idene)-5-(4-fluoro-phen-yl)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carb-oxy-late.

Krishnamurthy MS, Begum NS - Acta Crystallogr Sect E Struct Rep Online (2014)

Part of the crystal structure with hydrogen bonds shown as dashed lines. For clarity H atoms not involved in hydrogen bonding are not shown.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257371&req=5

Fap2: Part of the crystal structure with hydrogen bonds shown as dashed lines. For clarity H atoms not involved in hydrogen bonding are not shown.
Bottom Line: The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap.In the crystal, pairs of weak C-H⋯O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H⋯N inter-actions to form chains of rings along [010].In addition, weak C-H⋯π(arene) inter-actions link the chains into layers parallel to (001) and π-π inter-actions with a centroid-centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies in Chemistry, Bangalore University, Bangalore 560 001, Karnataka, India.

ABSTRACT
In the title mol-ecule, C23H18F2N2O3S, the 4-fluoro-substituted and 2-fluoro-substituted benzene rings form dihedral angles of 88.16 (8) and 23.1 (1)°, respectively, with the thia-zole ring. The pyrimidine ring adopts a flattened sofa conformation with the sp (3)-hydridized C atom forming the flap. In the crystal, pairs of weak C-H⋯O hydrogen bonds link mol-ecules related by twofold rotation axes, forming R (2) 2(10) rings, which are in turn linked by weak C-H⋯N inter-actions to form chains of rings along [010]. In addition, weak C-H⋯π(arene) inter-actions link the chains into layers parallel to (001) and π-π inter-actions with a centroid-centroid distance of 3.836 (10) Å connect these layers into a three-dimensional network.

No MeSH data available.