Information card for entry 2236869

Structure parameters

• Common name: 5-(trifluoromethoxy)isatin
• Chemical name: 5-(trifluoromethoxy)-1<i>H</i>-indole-2,3-dione
• Formula: C9 H4 F3 N O3
• Calculated formula: C9 H4 F3 N O3
• SMILES: O=C1Nc2c(cc(OC(F)(F)F)cc2)C1=O
• Title of publication: 5-(Trifluoromethoxy)isatin
• Authors of publication: Schutte, M.; Pretorius, C.; Visser, H.G.; Roodt, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3472
• a: 14.329 ± 0.005 Å
• b: 6.082 ± 0.005 Å
• c: 20.401 ± 0.005 Å
• α: 90°
• β: 91.608 ± 0.005°
• γ: 90°
• Cell volume: 1777.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes