Information card for entry 2234043

Structure parameters

• Chemical name: 2-[3,5-Dioxo-4-(pyridin-3-yl)piperazin-1-yl]acetic acid
• Formula: C11 H11 N3 O4
• Calculated formula: C11 H11 N3 O4
• SMILES: c1ccc(cn1)N1C(=O)CN(CC1=O)CC(=O)O
• Title of publication: 2-[3,5-Dioxo-4-(pyridin-3-yl)piperazin-1-yl]acetic acid
• Authors of publication: Mosslemin, Mohammad Hossein
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o583
• a: 12.762 ± 0.002 Å
• b: 7.9495 ± 0.001 Å
• c: 22.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2254 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes