Information card for entry 4035888

Structure parameters

• Formula: C18 H9 F2 N O2
• Calculated formula: C18 H9 F2 N O2
• SMILES: Fc1cc2c(OC(c3nc4ccccc4cc3)=CC2=O)c(F)c1
• 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: 7.4945 ± 0.0009 Å
• b: 29.594 ± 0.004 Å
• c: 5.8859 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1305.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No