Information card for entry 2209663

Structure parameters

• Chemical name: 1-Acetyl-3-(4-chlorophenyl)-5-(4-fluoro-3-phenoxyphenyl)-1H-pyrazole
• Formula: C23 H18 Cl F N2 O2
• Calculated formula: C23 H18 Cl F N2 O2
• SMILES: Clc1ccc(C2=NN(C(c3ccc(F)c(Oc4ccccc4)c3)C2)C(=O)C)cc1
• Title of publication: 1-Acetyl-3-(4-chlorophenyl)-5-(4-fluoro-3-phenoxyphenyl)-1<i>H</i>-pyrazole
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Vishalakshi, B
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2770 - o2772
• a: 14.577 ± 0.01 Å
• b: 9.342 ± 0.006 Å
• c: 14.994 ± 0.01 Å
• α: 90°
• β: 96.237 ± 0.011°
• γ: 90°
• Cell volume: 2030 ± 2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes