Information card for entry 2218693

Structure parameters

• Chemical name: 2-(4-Methyl-2-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate dihydrate
• Formula: C17 H23 N3 O4
• Calculated formula: C17 H23 N3 O4
• SMILES: [O-]C(=O)c1cccnc1N1CC[NH+](CC1c1ccccc1)C.O.O
• Title of publication: 2-(4-Methyl-2-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate dihydrate
• Authors of publication: Li, Ai-Jun; Zhang, Xiao-Hua; Sun, Wen-Qian; Zhou, Xue-Qin; Liu, Dong-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1234
• a: 12.73 ± 0.007 Å
• b: 8.157 ± 0.004 Å
• c: 16.814 ± 0.009 Å
• α: 90°
• β: 94.031 ± 0.01°
• γ: 90°
• Cell volume: 1741.6 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes