Information card for entry 2216389

Structure parameters

• Chemical name: 1,5-Dimethyl-4-[3-oxo-1,3-bis(trifluoromethyl)prop-1-enylamino]-2-phenyl- 1H-pyrazol-3(2H)-one
• Formula: C16 H13 F6 N3 O2
• Calculated formula: C16 H13 F6 N3 O2
• SMILES: O=C(C(F)(F)F)/C=C(C(F)(F)F)\Nc1c(C)n(n(c1=O)c1ccccc1)C
• Title of publication: 1,5-Dimethyl-4-[3-oxo-1,3-bis(trifluoromethyl)prop-1-enylamino]-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhang, Shu-Ming; Zhang, Wen-Jun; Wang, Jin-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4687 - o4687
• a: 15.807 ± 0.005 Å
• b: 8.324 ± 0.003 Å
• c: 13.715 ± 0.005 Å
• α: 90°
• β: 107.644 ± 0.006°
• γ: 90°
• Cell volume: 1719.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1107
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes