Information card for entry 2210065

Structure parameters

• Common name: 3-[3-(trifluoromethyl)anilino]phthalide
• Chemical name: 3-[3-(trifluoromethyl)anilino]isobenzofuran-1(3H)-one
• Formula: C15 H10 F3 N O2
• Calculated formula: C15 H10 F3 N O2
• SMILES: C1(=O)c2ccccc2C(Nc2cc(ccc2)C(F)(F)F)O1
• Title of publication: 3-[3-(Trifluoromethyl)anilino]isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4151 - o4153
• a: 13.4659 ± 0.0009 Å
• b: 8.1794 ± 0.0007 Å
• c: 12.2649 ± 0.0008 Å
• α: 90°
• β: 97.4 ± 0.005°
• γ: 90°
• Cell volume: 1339.64 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0911
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes