Information card for entry 2209005

Structure parameters

• Common name: 3-(3-pyridylamino)phthalide
• Chemical name: 3-(3-Pyridylamino)isobenzofuran-1(3H)-one
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: C1(=O)c2ccccc2[C@@H](Nc2cnccc2)O1
• Title of publication: 3-(3-Pyridylamino)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: 5
• Pages of publication: o2088 - o2089
• a: 5.8236 ± 0.0005 Å
• b: 7.982 ± 0.0007 Å
• c: 24.5229 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1139.92 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes