Information card for entry 2201181

Structure parameters

• Common name: N-Acetoacetylurethane
• Chemical name: Ethyl N-(3-Oxobutanoyl)carbamate
• Formula: C7 H11 N O4
• Calculated formula: C7 H11 N O4
• SMILES: O=C(NC(=O)OCC)CC(=O)C
• Title of publication: Ethyl <i>N</i>-(3-oxobutanoyl)carbamate
• Authors of publication: Golden, Mace C.; McGill,Robert J.; Heimer, Norman E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o553 - o554
• a: 11.366 ± 0.002 Å
• b: 5.7345 ± 0.0013 Å
• c: 13.327 ± 0.003 Å
• α: 90°
• β: 97.388 ± 0.005°
• γ: 90°
• Cell volume: 861.4 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes