Information card for entry 4037656

Structure parameters

• Formula: C26 H20 N4 O2
• Calculated formula: C26 H20 N4 O2
• SMILES: O(c1cc2c(n(c3ncccn3)c(NC(=O)c3ccccc3)c2)cc1)Cc1ccccc1
• Title of publication: Cp*Co(III)-Catalyzed Regioselective C2 Amidation of Indoles Using Acyl Azides.
• Authors of publication: Shah, Tariq A.; De, Pinaki Bhusan; Pradhan, Sourav; Banerjee, Sonbidya; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.471 ± 0.003 Å
• b: 11.434 ± 0.005 Å
• c: 12.271 ± 0.005 Å
• α: 114.971 ± 0.012°
• β: 96.921 ± 0.012°
• γ: 95.275 ± 0.012°
• Cell volume: 1056 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No