Information card for entry 7159843

Structure parameters

• Formula: C16 H10 Cl F3 N2 O
• Calculated formula: C16 H10 Cl F3 N2 O
• SMILES: Clc1ccc2c(c(OCC(F)(F)F)c(nn2)c2ccccc2)c1
• Title of publication: Synthesis of trifluoroethoxy/aryloxy cinnolines, cinnolinones and indazoles from <i>o</i>-alkynylanilines <i>via</i> metal-free diazotization reagent.
• Authors of publication: Kumar, Madan; Goswami, Avijit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 2608 - 2619
• a: 13.347 ± 0.002 Å
• b: 7.581 ± 0.002 Å
• c: 29.868 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3022.2 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No