Information card for entry 4513796

Structure parameters

• Formula: C20 H16 F N3 O
• Calculated formula: C20 H16 F N3 O
• SMILES: c1ccc(c(c2cccc3c2N(C(=O)N3C)c2ccc(cc2)F)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: 13.206 ± 0.005 Å
• b: 7.219 ± 0.002 Å
• c: 17.366 ± 0.006 Å
• α: 90°
• β: 102.062 ± 0.004°
• γ: 90°
• Cell volume: 1619 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No