Information card for entry 4107266

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: CCOC(=O)c1c2c(cccc2)n(cc1)=O
• Title of publication: Gold-Catalyzed Formal [3 + 3] and [4 + 2] Cycloaddition Reactions of Nitrosobenzenes with Alkenylgold Carbenoids
• Authors of publication: Vinayak Vishnu Pagar; Appaso Mahadev Jadhav; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20728 - 20731
• a: 16.8651 ± 0.0007 Å
• b: 4.0766 ± 0.0002 Å
• c: 15.1319 ± 0.0007 Å
• α: 90°
• β: 91.083 ± 0.003°
• γ: 90°
• Cell volume: 1040.17 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No