Information card for entry 2217940

Structure parameters

• Common name: 3-(2-carboxyphenylamino)phthalide
• Chemical name: 2-(3-oxo-1,3-dihydroisobenzofuran-1-ylamino)benzoic acid
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: C1(=O)c2ccccc2C(Nc2c(cccc2)C(=O)O)O1
• Title of publication: 2-(3-Oxo-1,3-dihydroisobenzofuran-1-ylamino)benzoic acid
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o752 - o753
• a: 7.8135 ± 0.0006 Å
• b: 22.6205 ± 0.001 Å
• c: 7.0902 ± 0.0005 Å
• α: 90°
• β: 101.061 ± 0.005°
• γ: 90°
• Cell volume: 1229.88 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes