Information card for entry 2216529

Structure parameters

• Common name: [1-(pyridin-2-yl-N-oxide)urea]monohydrate
• Chemical name: 2-Ureidopyridine N-oxide monohydrate
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: C(=O)(N)Nc1ccccn1=O.O
• Title of publication: 2-Ureidopyridine <i>N</i>-oxide monohydrate
• Authors of publication: Liu, Yin-Qiu; Wen, He-Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4690 - o4690
• a: 13.1277 ± 0.0017 Å
• b: 4.1085 ± 0.0005 Å
• c: 15.419 ± 0.002 Å
• α: 90°
• β: 114.618 ± 0.002°
• γ: 90°
• Cell volume: 756.04 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes