Information card for entry 7116757

Structure parameters

• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: o1c2c(cc(N(=O)=O)cc2)c(c2ccc(cc2)C)c1
• Title of publication: Orthogonal selectivity with cinnamic acids in 3-substituted benzofuran synthesis through C-H olefination of phenols
• Authors of publication: Soumitra Agasti; Upendra Sharma; Togati Naveen; Debabrata Maiti
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5375
• a: 9.89 ± 0.002 Å
• b: 7.3 ± 0.0015 Å
• c: 32.941 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2378.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2655
• Weighted residual factors for all reflections included in the refinement: 0.2808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No