Information card for entry 2213079

Structure parameters

• Chemical name: 3-[2-(Hydroxymethyl)anilino]isobenzofuran-1(3<i>H</i>)-one
• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: C1(=O)c2ccccc2C(Nc2c(cccc2)CO)O1
• Title of publication: 3-[2-(Hydroxymethyl)anilino]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: 5
• Pages of publication: o2159 - o2161
• a: 8.0032 ± 0.0012 Å
• b: 8.4448 ± 0.0013 Å
• c: 9.8464 ± 0.0014 Å
• α: 83.926 ± 0.012°
• β: 87.035 ± 0.012°
• γ: 64.626 ± 0.011°
• Cell volume: 597.88 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes