Information card for entry 2220025

Structure parameters

• Common name: pyrazoline
• Chemical name: 1-[3-(2,4-Dichloro-5-fluorophenyl)-5-(3-methyl-2-thienyl)-4,5-dihydro-1H- pyrazol-1-yl]ethanone
• Formula: C16 H13 Cl2 F N2 O S
• Calculated formula: C16 H13 Cl2 F N2 O S
• SMILES: Clc1c(C2=NN(C(=O)C)C(C2)c2sccc2C)cc(F)c(Cl)c1
• Title of publication: 1-[3-(2,4-Dichloro-5-fluorophenyl)-5-(3-methyl-2-thienyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Mahalinga, M.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2160
• a: 7.224 ± 0.0005 Å
• b: 8.8642 ± 0.0004 Å
• c: 14.0518 ± 0.0009 Å
• α: 100.794 ± 0.005°
• β: 103.307 ± 0.006°
• γ: 101.003 ± 0.005°
• Cell volume: 833.99 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes