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Crystal structure of ethyl 5-(3-fluoro-phen-yl)-2-[(4-fluoro-phen-yl)methyl-idene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C23H18F2N2O3S, the pyrimidine ring is in a half-chair conformation and the 3-fluoro-phenyl group is in the axial position. The thia-zole ring (r.m.s. deviation = 0.0252?Å) forms dihedral angles of 84.8?(7) and 9.6?(7)° with the 3-fluoro-substituted and 4-fluoro-substituted benzene rings, respectively. In the crystal, weak C-H?F and C-H?O hydrogen bonds connect mol-ecules, forming zigzag chains along the b axis. In addition ?-? stacking inter-actions with a centroid-centroid distance of 3.7633?(9)?Å connect these chains into ladders via inversion-related 4-fluoro-phenyl groups.

SUBMITTER: Krishnamurthy MS

PROVIDER: S-EPMC4257247 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 5-(3-fluoro-phen-yl)-2-[(4-fluoro-phen-yl)methyl-idene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Krishnamurthy M S MS Nagarajaiah H H Begum Noor Shahina NS

Acta crystallographica. Section E, Structure reports online 20141024 Pt 11

In the title mol-ecule, C23H18F2N2O3S, the pyrimidine ring is in a half-chair conformation and the 3-fluoro-phenyl group is in the axial position. The thia-zole ring (r.m.s. deviation = 0.0252 Å) forms dihedral angles of 84.8 (7) and 9.6 (7)° with the 3-fluoro-substituted and 4-fluoro-substituted benzene rings, respectively. In the crystal, weak C-H⋯F and C-H⋯O hydrogen bonds connect mol-ecules, forming zigzag chains along the b axis. In addition π-π stacking inter-actions with a centroid-centro ...[more]

PMID: 25484821

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