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1-(4-Fluoro-phen-yl)-3-methyl-4-phenyl-sulfanyl-1H-pyrazol-5(4H)-one.

Shahani T, Fun HK, Ragavan RV, Vijayakumar V, Venkatesh M - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: The 1H-pyrazole-5-one ring [maximum deviation = 0.0198 (11) Å] is inclined at angles of 33.10 (5) and 79.57 (5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090 (12) Å] and phenyl-thiol [maximum deviation = 0.0229 (3) Å] rings attached to it.These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H⋯O, C-H⋯F and C-H⋯O hydrogen bonds.The crystal is further stabilized by weak π-π [centroid-centroid distance = 3.6921 (7) Å] and C-H⋯π inter-actions.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The title compound, C(16)H(13)FN(2)OS, has undergone enol-to-keto tautomerism during the crystallization process. The 1H-pyrazole-5-one ring [maximum deviation = 0.0198 (11) Å] is inclined at angles of 33.10 (5) and 79.57 (5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090 (12) Å] and phenyl-thiol [maximum deviation = 0.0229 (3) Å] rings attached to it. In the crystal, neighbouring mol-ecules are linked into inversion dimers, generating R(2) (2)(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H⋯O, C-H⋯F and C-H⋯O hydrogen bonds. The crystal is further stabilized by weak π-π [centroid-centroid distance = 3.6921 (7) Å] and C-H⋯π inter-actions.

No MeSH data available.


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The molecular structure of the title compound, showing 50% probability displacement ellipsoids.
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Fap1: The molecular structure of the title compound, showing 50% probability displacement ellipsoids.


1-(4-Fluoro-phen-yl)-3-methyl-4-phenyl-sulfanyl-1H-pyrazol-5(4H)-one.

Shahani T, Fun HK, Ragavan RV, Vijayakumar V, Venkatesh M - Acta Crystallogr Sect E Struct Rep Online (2010)

The molecular structure of the title compound, showing 50% probability displacement ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3009262&req=5

Fap1: The molecular structure of the title compound, showing 50% probability displacement ellipsoids.
Bottom Line: The 1H-pyrazole-5-one ring [maximum deviation = 0.0198 (11) Å] is inclined at angles of 33.10 (5) and 79.57 (5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090 (12) Å] and phenyl-thiol [maximum deviation = 0.0229 (3) Å] rings attached to it.These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H⋯O, C-H⋯F and C-H⋯O hydrogen bonds.The crystal is further stabilized by weak π-π [centroid-centroid distance = 3.6921 (7) Å] and C-H⋯π inter-actions.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The title compound, C(16)H(13)FN(2)OS, has undergone enol-to-keto tautomerism during the crystallization process. The 1H-pyrazole-5-one ring [maximum deviation = 0.0198 (11) Å] is inclined at angles of 33.10 (5) and 79.57 (5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090 (12) Å] and phenyl-thiol [maximum deviation = 0.0229 (3) Å] rings attached to it. In the crystal, neighbouring mol-ecules are linked into inversion dimers, generating R(2) (2)(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H⋯O, C-H⋯F and C-H⋯O hydrogen bonds. The crystal is further stabilized by weak π-π [centroid-centroid distance = 3.6921 (7) Å] and C-H⋯π inter-actions.

No MeSH data available.


Related in: MedlinePlus