Information card for entry 2226632

Structure parameters

• Chemical name: <i>N</i>-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}pyridin-2-amine monohydrate
• Formula: C18 H26 N4 O2
• Calculated formula: C18 H26 N4 O2
• SMILES: O(c1c(N2CCN(CCNc3ncccc3)CC2)cccc1)C.O
• Title of publication: <i>N</i>-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}pyridin-2-amine monohydrate
• Authors of publication: Jiang, Quan-Fu; Lu, Chun-Xiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1727
• a: 13.451 ± 0.003 Å
• b: 19.847 ± 0.004 Å
• c: 6.8596 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes