Information card for entry 4513795

Structure parameters

• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: c1ccc(c(c2cccc3c2N(C(=O)N3C)CC(=O)OCC)n1)C
• Title of publication: Efficient Benzimidazolidinone Synthesis via Rhodium-Catalyzed Double-Decarbonylative C-C Activation/Cycloaddition between Isatins and Isocyanates.
• Authors of publication: Zeng, Rong; Chen, Peng-Hao; Dong, Guangbin
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 969 - 973
• a: 10.383 ± 0.003 Å
• b: 10.981 ± 0.003 Å
• c: 14.706 ± 0.005 Å
• α: 90°
• β: 106.941 ± 0.005°
• γ: 90°
• Cell volume: 1604 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No