Information card for entry 2216543

Structure parameters

• Chemical name: 3-(4-Butylphenylamino)isobenzofuran-1(3H)-one
• Formula: C18 H19 N O2
• Calculated formula: C18 H19 N O2
• SMILES: O=C1OC(Nc2ccc(cc2)CCCC)c2c1cccc2
• Title of publication: 3-(4-Butylphenylamino)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4510 - o4511
• a: 5.8603 ± 0.0007 Å
• b: 7.2525 ± 0.0009 Å
• c: 18.875 ± 0.002 Å
• α: 89.268 ± 0.01°
• β: 82.734 ± 0.01°
• γ: 76.045 ± 0.01°
• Cell volume: 772.16 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1273
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2258
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes