Information card for entry 2228461

Structure parameters

• Chemical name: 4-[(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoic acid
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: C(=O)(c1ccc(cc1)NC1c2ccccc2C(=O)O1)O
• Title of publication: 4-[(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoic acid
• Authors of publication: Du, Chao-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3364
• a: 5.9727 ± 0.0018 Å
• b: 6.987 ± 0.002 Å
• c: 15.451 ± 0.005 Å
• α: 78.135 ± 0.003°
• β: 87.217 ± 0.003°
• γ: 77.804 ± 0.003°
• Cell volume: 616.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes