Information card for entry 2218147

Structure parameters

• Chemical name: 3-(2-Hydroxy-5-methylanilino)isobenzofuran-1(3<i>H</i>)-one
• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: O=C1OC(Nc2c(O)ccc(c2)C)c2c1cccc2
• Title of publication: 3-(2-Hydroxy-5-methylanilino)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o780
• a: 8.7198 ± 0.0005 Å
• b: 15.595 ± 0.0014 Å
• c: 9.3992 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1278.15 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes