Information card for entry 2238167

Structure parameters

• Common name: piribedil
• Chemical name: 2-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine
• Formula: C16 H18 N4 O2
• Calculated formula: C16 H18 N4 O2
• SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• Title of publication: 2-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine
• Authors of publication: Wu, Chunli; Li, Jieming; Wei, Huijie; Hang, Ye; Jiang, Yueming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1140
• a: 21.3085 ± 0.0006 Å
• b: 18.6249 ± 0.0004 Å
• c: 7.48851 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2971.96 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No