Information card for entry 7150896

Structure parameters

• Formula: C13 H14 N2 O5
• Calculated formula: C13 H14 N2 O5
• SMILES: c1(COC(=O)N2C(=O)NC[C@@H]2C(=O)OC)ccccc1
• Title of publication: Synthesis of imidazolidin-2-one-4-carboxylate and of (tetrahydro)pyrimidin-2-one-5-carboxylate via an efficient modification of the Hofmann rearrangement
• Authors of publication: Angelici, Gaetano; Contaldi, Simone; Lynn Green, Sarah; Tomasini, Claudia
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1849 - 1852
• a: 9.624 ± 0.0011 Å
• b: 7.9566 ± 0.0009 Å
• c: 9.8099 ± 0.0011 Å
• α: 90°
• β: 118.093 ± 0.001°
• γ: 90°
• Cell volume: 662.68 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No