Information card for entry 2216207

Structure parameters

• Common name: 3-(2-Bromoanilino)phthalide
• Chemical name: 3-(2-Bromoanilino)isobenzofuran-1(3<i>H</i>)-one
• Formula: C14 H10 Br N O2
• Calculated formula: C14 H10 Br N O2
• SMILES: C1(=O)c2ccccc2C(Nc2c(cccc2)Br)O1
• Title of publication: 3-(2-Bromoanilino)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4668 - o4668
• a: 9.2494 ± 0.0009 Å
• b: 22.9431 ± 0.0017 Å
• c: 7.185 ± 0.0006 Å
• α: 90°
• β: 124.157 ± 0.006°
• γ: 90°
• Cell volume: 1261.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes