Information card for entry 1555949

Structure parameters

• Formula: C14 H12 N2 O
• Calculated formula: C14 H12 N2 O
• SMILES: C1(=O)N(c2ccccc2N1c1ccccc1)C
• Title of publication: Pd(II)/Ag(I)-Promoted One-Pot Synthesis of Cyclic Ureas from (Hetero)Aromatic Amines and Isocyanates.
• Authors of publication: Youn, So Won; Kim, Yi Hyun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6140 - 6143
• a: 6.0068 ± 0.0008 Å
• b: 15.6019 ± 0.0019 Å
• c: 12.0874 ± 0.0016 Å
• α: 90°
• β: 95.78 ± 0.005°
• γ: 90°
• Cell volume: 1127 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No