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1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

ABSTRACT: In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20?(5)°. In the crystal, a pair of C-H?O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H?? inter-actions and by a ?-? inter-action with a centroid-centroid distance of 3.7379?(6)?Å.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3435661 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

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1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Fun Hoong-Kun HK Ooi Chin Wei CW Sapnakumari M M Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120804 Pt 9

In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C-H⋯O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H⋯π inter-actions and by a π-π inter-action with a centroid-centroid distance of 3.7379 (6) Å. ...[more]

PMID: 22969534

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1-[3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

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Project description:In the title compound, C24H17ClFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.030?Å). With the exception of the methine-bound benzene ring, which forms a dihedral angle of 85.77?(13)° with the pyrazole ring, the remaining non-C atoms lie in an approximate plane (r.m.s. deviation = 0.084?Å) so that overall the mol-ecule has a T-shape. In the crystal, centrosymmetrically related mol-ecules are connected via ?-? inter-actions between pyrazole rings [centroid-centroid distance = 3.5370?(15)?Å] and these stack along the a axis with no specific inter-actions between them.

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Project description:In the title compound, C(17)H(15)ClN(2)O(2), the benzene rings form dihedral angles of 89.56?(5) and 5.87?(5)° with the mean plane of the pyrazoline ring (r.m.s. deviation = 0.084?Å). The dihedral angle between the two benzene rings is 87.57?(5)°. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds into a helical chain along the c axis. Between the chains weak C-H?N and C-H?O inter-actions are present. The crystal studied was an inversion twin with a domain ratio of 0.72?(4):0.28?(4).

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Project description:In the title compound, C(18)H(17)ClN(2)O(2), the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol-ecules are linked via bifurcated (C,C)-H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C-H⋯π inter-actions.

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