Information card for entry 2218144

Structure parameters

• Chemical name: 3-(4-methylpiperazin-1-yl)isobenzofuran-1(3<i>H</i>)-one
• Formula: C13 H16 N2 O2
• Calculated formula: C13 H16 N2 O2
• SMILES: O=C1OC(N2CCN(CC2)C)c2c1cccc2
• Title of publication: 3-(4-Methylpiperazin-1-yl)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o779
• a: 13.1442 ± 0.0007 Å
• b: 6.0567 ± 0.0004 Å
• c: 15.7845 ± 0.001 Å
• α: 90°
• β: 104.022 ± 0.005°
• γ: 90°
• Cell volume: 1219.17 ± 0.13 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: 0.0529
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes