Information card for entry 2209480

Structure parameters

• Chemical name: 3-(4-methylpiperidin-1-yl)isobenzofuran-1(3H)-one
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: C1(=O)c2ccccc2C(N2CCC(CC2)C)O1
• Title of publication: 3-(4-Methylpiperidin-1-yl)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Büyükgüngör, Orhan; Odabaşoğlu, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2936 - o2937
• a: 12.7916 ± 0.0011 Å
• b: 8.0661 ± 0.0011 Å
• c: 12.365 ± 0.0011 Å
• α: 90°
• β: 90.266 ± 0.007°
• γ: 90°
• Cell volume: 1275.8 ± 0.2 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: 0.0921
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes