Information card for entry 2213008

Structure parameters

• Chemical name: 3-(dimethylamino)isobenzofuran-1(3H)-one
• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: C1(=O)c2ccccc2[C@@H](N(C)C)O1
• Title of publication: 3-(Dimethylamino)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: 4
• Pages of publication: o1560 - o1561
• a: 7.9522 ± 0.0009 Å
• b: 5.898 ± 0.0005 Å
• c: 10.5538 ± 0.0012 Å
• α: 90°
• β: 110.003 ± 0.009°
• γ: 90°
• Cell volume: 465.13 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes