Information card for entry 2239950

Structure parameters

• Chemical name: 3-[4-(Pyrimidin-2-yl)piperazin-1-ium-1-yl]butanoate
• Formula: C12 H18 N4 O2
• Calculated formula: C12 H18 N4 O2
• SMILES: [O-]C(=O)CC([NH+]1CCN(CC1)c1ncccn1)C
• Title of publication: Crystal structure of 3-[4-(pyrimidin-2-yl)piperazin-1-ium-1-yl]butanoate
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H.S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1063 - o1064
• a: 13.5157 ± 0.0006 Å
• b: 7.8454 ± 0.0003 Å
• c: 12.2147 ± 0.0005 Å
• α: 90°
• β: 106.884 ± 0.005°
• γ: 90°
• Cell volume: 1239.37 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.057
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes