Information card for entry 4518871

Structure parameters

• Formula: C22 H17 N O4
• Calculated formula: C22 H17 N O4
• SMILES: O(c1ccc(C2=C(c3ccc(N(=O)=O)cc3)COc3c2cccc3)cc1)C
• Title of publication: Gold-Catalyzed Ascorbic Acid-Induced Arylative Carbocyclization of Alkynes with Aryldiazonium Tetrafluoroborates
• Authors of publication: Medina-Mercado, Ignacio; Colin-Molina, Abraham; Barquera-Lozada, José Enrique; Rodríguez-Molina, Braulio; Porcel, Susana
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 8968 - 8977
• a: 6.2331 ± 0.0009 Å
• b: 10.6409 ± 0.0016 Å
• c: 14.154 ± 0.002 Å
• α: 100.755 ± 0.004°
• β: 94.852 ± 0.003°
• γ: 105.369 ± 0.003°
• Cell volume: 880.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2369
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No