Information card for entry 2231271

Structure parameters

• Chemical name: Ethyl 2-[(carbamoylamino)imino]propanoate hydrate
• Formula: C6 H12 N3 O3.5
• Calculated formula: C6 H12 N3 O3.5
• SMILES: O=C(N/N=C(/C(=O)OCC)C)N.O
• Title of publication: Ethyl 2-[(carbamoylamino)imino]propanoate hemihydrate
• Authors of publication: Corrêa, Charlane C.; Graúdo, José Eugênio J. C.; de Oliveira, Luiz Fernando C.; de Almeida, Mauro V.; Diniz, Renata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1882
• a: 11.173 ± 0.002 Å
• b: 14.756 ± 0.003 Å
• c: 11.565 ± 0.002 Å
• α: 90°
• β: 103.14 ± 0.03°
• γ: 90°
• Cell volume: 1856.8 ± 0.6 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: 0.1744
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes