Information card for entry 2215995

Structure parameters

• Chemical name: 3-(6-Methyl-2-pyridylamino)isobenzofuran-1(3H)-one
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: O=C1OC(Nc2nc(ccc2)C)c2c1cccc2
• Title of publication: 3-(6-Methyl-2-pyridylamino)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoǧlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4348 - o4348
• a: 10.1367 ± 0.0007 Å
• b: 22.519 ± 0.002 Å
• c: 10.8253 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.1 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes