Information card for entry 2210181

Structure parameters

• Common name: 3-(2,6-dimethylanilino)phthalide
• Chemical name: 3-(2,6-Dimethylanilino)isobenzofuran-1(3H)-one
• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: C1(=O)c2ccccc2C(Nc2c(cccc2C)C)O1
• Title of publication: 3-(2,6-Dimethylanilino)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: 9
• Pages of publication: o4140 - o4141
• a: 4.5301 ± 0.0007 Å
• b: 23.424 ± 0.002 Å
• c: 12.5843 ± 0.0019 Å
• α: 90°
• β: 92.52 ± 0.012°
• γ: 90°
• Cell volume: 1334.1 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.178
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No