Information card for entry 4027151

Structure parameters

• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: C(=O)(NC(=O)c1ccc(cc1)OC)Nc1ccccc1
• Title of publication: Palladium-Catalyzed N-Acylation of Monosubstituted Ureas Using Near-Stoichiometric Carbon Monoxide
• Authors of publication: Klaus Bjerglund; Anders T. Lindhardt; Troels Skrydstrup
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3793 - 3799
• a: 11.7361 ± 0.0008 Å
• b: 6.3813 ± 0.0005 Å
• c: 17.5262 ± 0.0014 Å
• α: 90°
• β: 104.237 ± 0.003°
• γ: 90°
• Cell volume: 1272.25 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No