Information card for entry 1572562

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: o1c(ccc1)CNC(=O)Nc1ccccc1
• Title of publication: Deprotective Lossen rearrangement: a direct and general transformation of Nms-amides to unsymmetrical ureas.
• Authors of publication: Spieß, Philipp; Brześkiewicz, Jakub; Maulide, Nuno
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 15799 - 15803
• a: 21.3525 ± 0.0012 Å
• b: 8.6525 ± 0.0005 Å
• c: 11.7801 ± 0.0008 Å
• α: 90°
• β: 105.852 ± 0.005°
• γ: 90°
• Cell volume: 2093.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1117
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No