Information card for entry 4035886

Structure parameters

• Formula: C18 H10 F N O2
• Calculated formula: C18 H10 F N O2
• SMILES: Fc1ccc2O/C(=C\c3nc4c(cccc4)cc3)C(=O)c2c1
• Title of publication: Temperature-Controlled Desulfonylative Condensation of α-Sulfonyl o-Hydroxyacetophenones and 2-Formyl Azaarenes: Synthesis of Azaaryl Aurones and Flavones.
• Authors of publication: Chang, Meng-Yang; Chen, Han-Yu; Tsai, Yu-Lin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 326 - 337
• a: 12.5941 ± 0.0015 Å
• b: 14.2233 ± 0.0018 Å
• c: 7.5547 ± 0.0009 Å
• α: 90°
• β: 104.868 ± 0.003°
• γ: 90°
• Cell volume: 1308 ± 0.3 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: 0.0808
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No