Information card for entry 2214120

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-(4,4,4-trifluoro-3-oxo-1-phenylbut-1-enylamino)- 1H-pyrazol-3(2H)-one
• Formula: C21 H18 F3 N3 O2
• Calculated formula: C21 H18 F3 N3 O2
• SMILES: CC1N(C)N(C(=O)C=1N/C(=C\C(=O)C(F)(F)F)c1ccccc1)c1ccccc1
• Title of publication: 1,5-Dimethyl-2-phenyl-4-(4,4,4-trifluoro-3-oxo-1-phenylbut-1-enylamino)-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Jing, Zuo-Liang; Zhang, Shu-Juan; Zhai, Jia-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3250 - o3250
• a: 13.452 ± 0.004 Å
• b: 6.393 ± 0.0018 Å
• c: 23.466 ± 0.007 Å
• α: 90°
• β: 90.571 ± 0.005°
• γ: 90°
• Cell volume: 2017.9 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes