1-Acetyl-3-ferrocenyl-5-(2-nitrophenyl)-2-pyrazoline

Günseli Turgut Cin,Seda Demirel,Nevzat Karadayı,Orhan Büyükgüngör

doi:10.1107/s1600536808004236

Abstract

In the title compound, [Fe(C5H5)(C16H14N3O3)], the pyrazoline ring and the substituted cyclopentadienyl ring are nearly coplanar, with a dihedral angle of 8.17 (2)°, while the nitro-substituted benzene ring is twisted out of the pyrazoline ring plane by 70.76 (1)°. The molecules in the crystal structure are held together by three intermolecular C—H⋯O hydrogen bonds. There is also an intramolecular C—H⋯N hydrogen bond. The H atoms of the methyl group are disordered equally over two positions.

Highlights

In the title compound, [Fe(C5H5)(C16H14N3O3)], the pyrazoline ring and the substituted cyclopentadienyl ring are nearly coplanar, with a dihedral angle of 8.17 (2), while the nitrosubstituted benzene ring is twisted out of the pyrazoline ring plane by 70.76 (1)
The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry
Symmetry codes: (i) −x+1/2, y+1/2, z; (ii) x+1/2, y, −z+3/2

Summary

Data collection

Günseli Turgut Cin,a* Seda Demirel,a Nevzat Karadayıb and Orhan Büyükgüngörc a Department of Chemistry, Faculty of Arts and Sciences, Akdeniz University, TR07058 Antalya, Turkey, bSamsun Vocational School, Ondokuz Mayıs University, TR55139 Samsun, Turkey, and cDepartment of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, TR-55139 Samsun, Turkey. Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.038; wR factor = 0.087; data-to-parameter ratio = 14.3. The molecules in the crystal structure are held together by three intermolecular C—H O hydrogen bonds. There is an intramolecular C—H N hydrogen bond. The H atoms of the methyl group are disordered over two positions

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Stoe IPDSII diffractometer

The authors acknowledge the Research Board of Akdeniz

Special details